Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Benzyl bromide -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59163 0.33053 -0.76042 C -0.1901 0.32186 -0.75978 C 0.49661 1.54371 -0.76133 C -0.20284 2.74937 -0.76865 C -1.59946 2.74784 -0.77197 C -2.29256 1.53539 -0.76771 H 1.58403 1.54626 -0.75355 H 0.34139 3.68985 -0.77297 H -2.14529 3.6874 -0.77905 H -3.37913 1.52845 -0.77124 H -2.13254 -0.61282 -0.75204 C 0.55978 -0.96893 -0.76438 H -0.00095 -1.78474 -1.21793 Br 0.946 -1.62073 1.09704 H 1.5435 -0.88761 -1.22412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591629 0.330531 -0.760423 2 6 0 -0.190098 0.321864 -0.759782 3 6 0 0.496611 1.543713 -0.761333 4 6 0 -0.202836 2.749370 -0.768649 5 6 0 -1.599463 2.747843 -0.771974 6 6 0 -2.292558 1.535386 -0.767709 7 1 0 1.584035 1.546264 -0.753552 8 1 0 0.341391 3.689851 -0.772974 9 1 0 -2.145291 3.687402 -0.779053 10 1 0 -3.379135 1.528451 -0.771236 11 1 0 -2.132540 -0.612816 -0.752039 12 6 0 0.559782 -0.968930 -0.764384 13 1 0 -0.000949 -1.784740 -1.217932 14 35 0 0.946004 -1.620727 1.097041 15 1 0 1.543504 -0.887612 -1.224118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401558 0.000000 3 C 2.415069 1.401601 0.000000 4 C 2.789192 2.427555 1.393876 0.000000 5 C 2.417353 2.805679 2.417348 1.396632 0.000000 6 C 1.393926 2.427558 2.789189 2.416753 1.396586 7 H 3.400425 2.155630 1.087454 2.154205 3.402762 8 H 3.875791 3.409691 2.151776 1.086604 2.157382 9 H 3.402275 3.892300 3.402259 2.157114 1.086623 10 H 2.151815 3.409683 3.875789 3.402870 2.157348 11 H 1.087456 2.155637 3.400462 3.876639 3.402734 12 C 2.513400 1.492813 2.513438 3.795702 4.298465 13 H 2.685879 2.164130 3.396269 4.560785 4.826845 14 Br 3.700967 2.917564 3.697186 4.888597 5.390457 15 H 3.395283 2.164213 2.687284 4.060147 4.826926 6 7 8 9 10 6 C 0.000000 7 H 3.876634 0.000000 8 H 3.402858 2.477803 0.000000 9 H 2.157079 4.300348 2.486691 0.000000 10 H 1.086605 4.963233 4.302786 2.486665 0.000000 11 H 2.154211 4.298204 4.963237 4.300322 2.477780 12 C 3.795715 2.715771 4.663905 5.385078 4.663906 13 H 4.059237 3.717985 5.503302 5.893654 4.752779 14 Br 4.891485 3.723118 5.662575 6.422777 5.666975 15 H 4.560110 2.479280 4.754132 5.893729 5.502258 11 12 13 14 15 11 H 0.000000 12 C 2.715800 0.000000 13 H 2.476720 1.088885 0.000000 14 Br 3.729935 2.009704 2.506535 0.000000 15 H 3.716406 1.088889 1.786117 2.506441 0.000000 Stoichiometry C7H7Br Framework group C1[X(C7H7Br)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293459 1.208739 0.294430 2 6 0 -0.632099 0.002667 0.563424 3 6 0 -1.290164 -1.206323 0.299267 4 6 0 -2.584444 -1.209984 -0.218146 5 6 0 -3.236366 -0.003006 -0.480413 6 6 0 -2.587777 1.206762 -0.223033 7 1 0 -0.781711 -2.146776 0.498217 8 1 0 -3.084841 -2.154084 -0.415591 9 1 0 -4.245857 -0.005208 -0.882496 10 1 0 -3.090726 2.148689 -0.424342 11 1 0 -0.787694 2.151416 0.489676 12 6 0 0.749385 0.005700 1.129094 13 1 0 0.970092 0.901651 1.707220 14 35 0 2.151420 -0.001102 -0.310754 15 1 0 0.970565 -0.884444 1.715951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8828610 0.6489751 0.6095141 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.444284009117 2.284185471909 0.556392324186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.444284009117 2.284185471909 0.556392324186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.444284009117 2.284185471909 0.556392324186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.444284009117 2.284185471909 0.556392324186 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194493718132 0.005040556422 1.064716915719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194493718132 0.005040556422 1.064716915719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194493718132 0.005040556422 1.064716915719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194493718132 0.005040556422 1.064716915719 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.438056662766 -2.279619827529 0.565532999688 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.438056662766 -2.279619827529 0.565532999688 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.438056662766 -2.279619827529 0.565532999688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.438056662766 -2.279619827529 0.565532999688 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.883890629097 -2.286537625478 -0.412236238119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.883890629097 -2.286537625478 -0.412236238119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.883890629097 -2.286537625478 -0.412236238119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.883890629097 -2.286537625478 -0.412236238119 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -6.115844597480 -0.005681415298 -0.907849107274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -6.115844597480 -0.005681415298 -0.907849107274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -6.115844597480 -0.005681415298 -0.907849107274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -6.115844597480 -0.005681415298 -0.907849107274 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.890190500679 2.280449726234 -0.421470933458 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -4.890190500679 2.280449726234 -0.421470933458 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -4.890190500679 2.280449726234 -0.421470933458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.890190500679 2.280449726234 -0.421470933458 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.477220340080 -4.056818029203 0.941494311119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.477220340080 -4.056818029203 0.941494311119 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.829504843627 -4.070629609324 -0.785353050092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.829504843627 -4.070629609324 -0.785353050092 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -8.023507546953 -0.009840880738 -1.667675546804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -8.023507546953 -0.009840880738 -1.667675546804 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.840625929555 4.060433943308 -0.801890088354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.840625929555 4.060433943308 -0.801890088354 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.488526426493 4.065587279996 0.925352777721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.488526426493 4.065587279996 0.925352777721 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.416132759794 0.010771241609 2.133678899023 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.416132759794 0.010771241609 2.133678899023 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.416132759794 0.010771241609 2.133678899023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.416132759794 0.010771241609 2.133678899023 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 1.833209116184 1.703873754404 3.226178701543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 1.833209116184 1.703873754404 3.226178701543 0.1612777588D+00 0.1000000000D+01 Atom Br14 Shell 41 S 8 bf 118 - 118 4.065595369840 -0.002082782256 -0.587239248715 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br14 Shell 42 S 2 bf 119 - 119 4.065595369840 -0.002082782256 -0.587239248715 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br14 Shell 43 S 1 bf 120 - 120 4.065595369840 -0.002082782256 -0.587239248715 0.4771000000D+01 0.1000000000D+01 Atom Br14 Shell 44 S 1 bf 121 - 121 4.065595369840 -0.002082782256 -0.587239248715 0.2077000000D+01 0.1000000000D+01 Atom Br14 Shell 45 S 1 bf 122 - 122 4.065595369840 -0.002082782256 -0.587239248715 0.4211000000D+00 0.1000000000D+01 Atom Br14 Shell 46 S 1 bf 123 - 123 4.065595369840 -0.002082782256 -0.587239248715 0.1610000000D+00 0.1000000000D+01 Atom Br14 Shell 47 P 6 bf 124 - 126 4.065595369840 -0.002082782256 -0.587239248715 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br14 Shell 48 P 3 bf 127 - 129 4.065595369840 -0.002082782256 -0.587239248715 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br14 Shell 49 P 1 bf 130 - 132 4.065595369840 -0.002082782256 -0.587239248715 0.4650000000D+00 0.1000000000D+01 Atom Br14 Shell 50 P 1 bf 133 - 135 4.065595369840 -0.002082782256 -0.587239248715 0.1427000000D+00 0.1000000000D+01 Atom Br14 Shell 51 D 5 bf 136 - 141 4.065595369840 -0.002082782256 -0.587239248715 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br14 Shell 52 D 1 bf 142 - 147 4.065595369840 -0.002082782256 -0.587239248715 0.3380000000D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 148 - 148 1.834102170977 -1.671357846689 3.242677441301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 149 - 149 1.834102170977 -1.671357846689 3.242677441301 0.1612777588D+00 0.1000000000D+01 There are 149 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2842.67012288 A.U. after 14 cycles Convg = 0.6059D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 31 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88875 -61.85138 -56.37214 -56.36837 -56.36833 Alpha occ. eigenvalues -- -10.24615 -10.20879 -10.19886 -10.19885 -10.19845 Alpha occ. eigenvalues -- -10.19767 -10.19750 -8.56301 -6.51688 -6.50414 Alpha occ. eigenvalues -- -6.50409 -2.63247 -2.62896 -2.62894 -2.61876 Alpha occ. eigenvalues -- -2.61875 -0.86639 -0.80407 -0.75227 -0.74425 Alpha occ. eigenvalues -- -0.66843 -0.61406 -0.58974 -0.52011 -0.47706 Alpha occ. eigenvalues -- -0.46867 -0.42921 -0.42750 -0.41569 -0.39970 Alpha occ. eigenvalues -- -0.35902 -0.35300 -0.34960 -0.27125 -0.26807 Alpha occ. eigenvalues -- -0.25649 -0.24818 Alpha virt. eigenvalues -- -0.03687 -0.00778 0.03036 0.08394 0.11143 Alpha virt. eigenvalues -- 0.12215 0.15253 0.15734 0.16767 0.18015 Alpha virt. eigenvalues -- 0.18770 0.22399 0.28364 0.29838 0.30925 Alpha virt. eigenvalues -- 0.32186 0.33199 0.41757 0.44653 0.46622 Alpha virt. eigenvalues -- 0.47420 0.47954 0.49245 0.49892 0.52038 Alpha virt. eigenvalues -- 0.52129 0.54009 0.54847 0.56203 0.56677 Alpha virt. eigenvalues -- 0.58756 0.59501 0.59855 0.60824 0.62328 Alpha virt. eigenvalues -- 0.63428 0.64479 0.68348 0.70229 0.75953 Alpha virt. eigenvalues -- 0.80379 0.81987 0.82780 0.83670 0.83828 Alpha virt. eigenvalues -- 0.85915 0.88039 0.90889 0.93397 0.93656 Alpha virt. eigenvalues -- 0.98332 0.98523 1.06514 1.10433 1.15235 Alpha virt. eigenvalues -- 1.15275 1.18825 1.24634 1.25031 1.36945 Alpha virt. eigenvalues -- 1.40343 1.43589 1.43822 1.46828 1.47280 Alpha virt. eigenvalues -- 1.48750 1.50458 1.58121 1.79006 1.79061 Alpha virt. eigenvalues -- 1.82836 1.86338 1.88735 1.90056 1.91148 Alpha virt. eigenvalues -- 1.96585 2.03694 2.05310 2.07266 2.13545 Alpha virt. eigenvalues -- 2.15736 2.15913 2.22152 2.27141 2.30346 Alpha virt. eigenvalues -- 2.33072 2.35482 2.40233 2.56456 2.56900 Alpha virt. eigenvalues -- 2.64946 2.71209 2.73094 2.73215 2.76690 Alpha virt. eigenvalues -- 2.86269 3.04284 3.40152 4.08118 4.10733 Alpha virt. eigenvalues -- 4.12518 4.21249 4.31973 4.38805 4.68845 Alpha virt. eigenvalues -- 8.62634 72.84150 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.88875 -61.85138 -56.37214 -56.36837 -56.36833 1 1 C 1S -0.00001 -0.00012 -0.00003 0.00001 0.00001 2 2S -0.00002 -0.00016 -0.00009 0.00016 0.00000 3 2PX -0.00006 -0.00052 -0.00012 -0.00017 0.00013 4 2PY 0.00002 0.00015 -0.00002 0.00003 -0.00005 5 2PZ 0.00003 0.00025 0.00009 0.00005 -0.00011 6 3S 0.00008 0.00065 0.00131 -0.00285 0.00012 7 3PX 0.00024 0.00209 -0.00091 0.00130 -0.00082 8 3PY -0.00020 -0.00171 -0.00209 0.00119 0.00042 9 3PZ -0.00004 -0.00033 -0.00026 0.00062 0.00013 10 4XX -0.00007 -0.00059 -0.00026 -0.00017 0.00011 11 4YY 0.00000 0.00000 0.00024 0.00003 -0.00001 12 4ZZ -0.00005 -0.00044 -0.00014 -0.00003 0.00006 13 4XY 0.00000 -0.00002 0.00004 0.00000 0.00001 14 4XZ -0.00001 -0.00010 -0.00003 -0.00003 0.00002 15 4YZ 0.00000 -0.00001 -0.00009 -0.00008 -0.00001 16 2 C 1S -0.00002 -0.00021 -0.00025 -0.00016 0.00000 17 2S -0.00016 -0.00140 -0.00089 -0.00059 0.00001 18 2PX 0.00004 0.00030 -0.00056 -0.00007 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 20 2PZ 0.00002 0.00016 0.00009 0.00025 0.00000 21 3S 0.00055 0.00492 0.00592 0.00377 -0.00005 22 3PX 0.00068 0.00598 0.00902 -0.00075 0.00001 23 3PY 0.00001 0.00011 0.00004 0.00001 0.00042 24 3PZ 0.00021 0.00180 0.00196 -0.00173 0.00001 25 4XX 0.00006 0.00054 -0.00014 -0.00011 0.00000 26 4YY -0.00003 -0.00029 -0.00064 -0.00031 0.00000 27 4ZZ -0.00003 -0.00023 -0.00053 -0.00040 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 29 4XZ -0.00001 -0.00007 -0.00006 -0.00008 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 3 C 1S -0.00001 -0.00012 -0.00003 0.00001 -0.00001 32 2S -0.00002 -0.00017 -0.00009 0.00016 0.00000 33 2PX -0.00006 -0.00052 -0.00012 -0.00018 -0.00013 34 2PY -0.00002 -0.00015 0.00001 -0.00003 -0.00005 35 2PZ 0.00003 0.00025 0.00009 0.00005 0.00011 36 3S 0.00009 0.00075 0.00131 -0.00284 -0.00008 37 3PX 0.00026 0.00219 -0.00087 0.00134 0.00082 38 3PY 0.00021 0.00180 0.00211 -0.00117 0.00046 39 3PZ -0.00004 -0.00031 -0.00025 0.00063 -0.00014 40 4XX -0.00007 -0.00059 -0.00026 -0.00018 -0.00011 41 4YY 0.00000 0.00000 0.00024 0.00003 0.00001 42 4ZZ -0.00005 -0.00045 -0.00014 -0.00004 -0.00006 43 4XY 0.00000 0.00002 -0.00004 0.00000 0.00001 44 4XZ -0.00001 -0.00010 -0.00004 -0.00003 -0.00002 45 4YZ 0.00000 0.00001 0.00009 0.00008 -0.00001 46 4 C 1S 0.00000 -0.00002 -0.00003 -0.00003 0.00000 47 2S -0.00002 -0.00021 -0.00016 -0.00017 -0.00002 48 2PX 0.00002 0.00015 -0.00002 0.00008 0.00004 49 2PY 0.00000 0.00004 -0.00003 0.00002 0.00001 50 2PZ -0.00001 -0.00009 -0.00007 -0.00001 -0.00002 51 3S 0.00020 0.00171 -0.00012 0.00278 0.00032 52 3PX 0.00010 0.00083 0.00026 0.00096 0.00035 53 3PY -0.00004 -0.00029 0.00009 0.00098 -0.00030 54 3PZ 0.00014 0.00119 0.00027 0.00050 0.00037 55 4XX 0.00002 0.00015 0.00004 0.00006 0.00002 56 4YY 0.00000 0.00001 -0.00003 0.00000 -0.00001 57 4ZZ 0.00001 0.00004 -0.00007 -0.00002 0.00002 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00018 0.00008 0.00006 0.00005 60 4YZ 0.00001 0.00006 0.00003 0.00002 0.00001 61 5 C 1S 0.00000 -0.00001 -0.00001 0.00002 0.00000 62 2S 0.00000 -0.00002 -0.00003 0.00011 0.00000 63 2PX 0.00000 0.00001 -0.00002 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 2PZ 0.00000 0.00002 -0.00003 -0.00001 0.00000 66 3S 0.00006 0.00052 0.00009 -0.00177 0.00002 67 3PX -0.00002 -0.00015 -0.00011 -0.00123 0.00001 68 3PY 0.00000 -0.00002 -0.00001 -0.00001 -0.00038 69 3PZ -0.00006 -0.00056 -0.00011 -0.00052 0.00000 70 4XX 0.00000 0.00004 -0.00002 0.00002 0.00000 71 4YY 0.00000 -0.00002 0.00001 -0.00001 0.00000 72 4ZZ 0.00000 -0.00004 -0.00003 0.00004 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 74 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 C 1S 0.00000 -0.00002 -0.00003 -0.00003 0.00000 77 2S -0.00002 -0.00021 -0.00016 -0.00017 0.00002 78 2PX 0.00002 0.00015 -0.00003 0.00008 -0.00004 79 2PY 0.00000 -0.00003 0.00003 -0.00002 0.00001 80 2PZ -0.00001 -0.00009 -0.00007 -0.00001 0.00002 81 3S 0.00019 0.00169 -0.00014 0.00277 -0.00034 82 3PX 0.00009 0.00080 0.00023 0.00095 -0.00036 83 3PY 0.00003 0.00025 -0.00010 -0.00099 -0.00028 84 3PZ 0.00014 0.00117 0.00026 0.00049 -0.00037 85 4XX 0.00002 0.00015 0.00004 0.00006 -0.00002 86 4YY 0.00000 0.00001 -0.00002 0.00000 0.00001 87 4ZZ 0.00001 0.00004 -0.00007 -0.00002 -0.00002 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00002 0.00018 0.00008 0.00006 -0.00005 90 4YZ -0.00001 -0.00006 -0.00003 -0.00002 0.00001 91 7 H 1S -0.00005 -0.00040 0.00000 -0.00016 -0.00011 92 2S 0.00008 0.00071 0.00111 -0.00028 0.00022 93 8 H 1S -0.00001 -0.00006 0.00001 0.00002 -0.00002 94 2S 0.00001 0.00006 0.00020 0.00029 -0.00004 95 9 H 1S -0.00001 -0.00008 -0.00003 -0.00006 0.00000 96 2S -0.00001 -0.00010 -0.00002 -0.00034 0.00000 97 10 H 1S -0.00001 -0.00006 0.00001 0.00002 0.00002 98 2S 0.00001 0.00007 0.00020 0.00029 0.00004 99 11 H 1S -0.00005 -0.00039 0.00001 -0.00015 0.00011 100 2S 0.00008 0.00069 0.00110 -0.00028 -0.00021 101 12 C 1S 0.00003 0.00028 0.00040 0.00003 0.00000 102 2S 0.00022 0.00191 0.00263 0.00012 0.00000 103 2PX -0.00019 -0.00163 0.00024 0.00011 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 -0.00004 105 2PZ 0.00019 0.00163 0.00007 -0.00015 0.00000 106 3S -0.00095 -0.00822 -0.01168 -0.00001 0.00000 107 3PX 0.00064 0.00564 0.00372 -0.00074 0.00001 108 3PY 0.00000 -0.00001 0.00001 0.00000 -0.00027 109 3PZ -0.00006 -0.00058 0.00181 0.00072 0.00000 110 4XX -0.00011 -0.00100 -0.00029 0.00005 0.00000 111 4YY 0.00003 0.00029 0.00109 0.00006 0.00000 112 4ZZ -0.00008 -0.00072 -0.00025 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 114 4XZ 0.00006 0.00057 0.00094 -0.00006 0.00000 115 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00003 116 13 H 1S 0.00004 0.00037 0.00007 0.00015 0.00017 117 2S 0.00034 0.00297 0.00194 -0.00070 -0.00068 118 14 Br 1S 0.99476 -0.42168 -0.00022 0.00004 0.00000 119 2S 0.03186 1.16546 0.00177 0.00003 0.00000 120 3S -0.04192 -0.27379 -0.00298 -0.00028 0.00000 121 4S -0.04210 -0.39620 -0.00199 -0.00018 0.00000 122 5S -0.02420 -0.21095 0.00113 -0.00010 0.00000 123 6S -0.01791 -0.15635 -0.01026 -0.00027 0.00000 124 7PX -0.00001 -0.00062 0.69328 0.68847 -0.00450 125 7PY 0.00000 0.00000 -0.00324 0.00965 0.97708 126 7PZ 0.00001 0.00067 -0.68842 0.69332 -0.00913 127 8PX 0.00004 0.00031 0.04366 0.04312 -0.00028 128 8PY 0.00000 0.00000 -0.00020 0.00060 0.06114 129 8PZ -0.00003 -0.00023 -0.04331 0.04337 -0.00057 130 9PX -0.00018 -0.00151 -0.01384 -0.01284 0.00008 131 9PY 0.00000 0.00000 0.00006 -0.00018 -0.01792 132 9PZ 0.00014 0.00120 0.01347 -0.01269 0.00017 133 10PX 0.00030 0.00268 0.00647 0.00545 -0.00004 134 10PY 0.00000 -0.00001 -0.00003 0.00008 0.00773 135 10PZ -0.00031 -0.00269 -0.00624 0.00581 -0.00007 136 11XX 0.04003 0.35499 0.00290 0.00027 0.00000 137 11YY 0.04003 0.35493 0.00286 0.00026 0.00000 138 11ZZ 0.04004 0.35501 0.00288 0.00027 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 140 11XZ 0.00000 -0.00003 0.00003 0.00002 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00001 142 12XX 0.01012 0.08819 0.00360 0.00005 0.00000 143 12YY 0.01014 0.08831 0.00379 0.00030 0.00000 144 12ZZ 0.01009 0.08787 0.00359 0.00055 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 -0.00013 146 12XZ 0.00000 0.00003 -0.00020 -0.00017 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00015 148 15 H 1S 0.00004 0.00037 0.00007 0.00015 -0.00018 149 2S 0.00034 0.00297 0.00194 -0.00069 0.00068 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.24615 -10.20879 -10.19886 -10.19885 -10.19845 1 1 C 1S -0.00001 0.02599 0.94036 -0.09153 -0.21268 2 2S -0.00008 0.00073 0.04707 -0.00455 -0.01083 3 2PX -0.00011 -0.00013 0.00000 0.00002 0.00014 4 2PY -0.00001 0.00032 -0.00019 0.00006 0.00007 5 2PZ -0.00003 -0.00007 0.00001 0.00001 0.00006 6 3S -0.00081 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0.00000 0.00000 0.00000 0.00143 0.00000 131 9PY 0.00000 0.00000 0.00000 0.00000 0.00212 132 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 10PX 0.00000 0.00000 0.00000 0.00074 0.00000 134 10PY 0.00000 0.00000 0.00000 0.00000 0.00092 135 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XX -1.20795 -0.10894 -0.04990 0.00000 0.00000 137 11YY -1.20831 -0.10466 -0.05726 0.00000 0.00000 138 11ZZ -1.20777 -0.10912 -0.04976 0.00000 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX -0.04414 -0.02184 -0.03567 0.00000 0.00000 143 12YY -0.04309 -0.02795 -0.03322 0.00000 0.00000 144 12ZZ -0.04413 -0.02065 -0.03614 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00000 -0.00007 -0.00011 0.00000 0.00000 149 2S -0.00011 -0.00096 0.00272 0.00000 0.00000 126 127 128 129 130 126 7PZ 2.30188 127 8PX 0.00000 2.44165 128 8PY 0.00000 0.00000 2.48028 129 8PZ -0.30708 0.00000 0.00000 2.43981 130 9PX 0.00000 -0.10611 0.00000 0.00000 0.61955 131 9PY 0.00000 0.00000 -0.13149 0.00000 0.00000 132 9PZ 0.00142 0.00000 0.00000 -0.10465 0.00000 133 10PX 0.00000 -0.03230 0.00000 0.00000 0.32280 134 10PY 0.00000 0.00000 -0.04269 0.00000 0.00000 135 10PZ 0.00072 0.00000 0.00000 -0.03151 0.00000 136 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 149 2S -0.00001 0.00004 0.00014 0.00027 -0.00077 131 132 133 134 135 131 9PY 0.73705 132 9PZ 0.00000 0.61028 133 10PX 0.00000 0.00000 0.39867 134 10PY 0.43224 0.00000 0.00000 0.58304 135 10PZ 0.00000 0.31350 0.00000 0.00000 0.38058 136 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S -0.00011 -0.00026 -0.00028 -0.00220 -0.00450 149 2S -0.00271 -0.00512 -0.00048 -0.01012 -0.01579 136 137 138 139 140 136 11XX 2.68571 137 11YY -0.09609 2.68575 138 11ZZ -0.09594 -0.09606 2.68574 139 11XY 0.00000 0.00000 0.00000 1.98259 140 11XZ 0.00000 0.00000 0.00000 0.00000 1.98253 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX 0.04615 0.01156 0.01118 0.00000 0.00000 143 12YY 0.01104 0.04654 0.01104 0.00000 0.00000 144 12ZZ 0.01115 0.01153 0.04618 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00831 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00856 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00008 0.00004 0.00006 0.00000 0.00000 141 142 143 144 145 141 11YZ 1.98262 142 12XX 0.00000 0.05981 143 12YY 0.00000 0.01803 0.05532 144 12ZZ 0.00000 0.01880 0.01819 0.06050 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00153 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00830 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00000 -0.00009 -0.00003 0.00004 0.00007 149 2S -0.00001 -0.00060 -0.00002 -0.00009 0.00016 146 147 148 149 146 12XZ 0.00501 147 12YZ 0.00000 0.00186 148 15 H 1S 0.00003 0.00018 0.21533 149 2S -0.00032 0.00045 0.10082 0.13017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71171 3 2PX 0.73608 4 2PY 0.74874 5 2PZ 0.59110 6 3S 0.52120 7 3PX 0.23097 8 3PY 0.22991 9 3PZ 0.39515 10 4XX -0.00086 11 4YY 0.00932 12 4ZZ -0.02064 13 4XY 0.01241 14 4XZ 0.00512 15 4YZ 0.00451 16 2 C 1S 1.99195 17 2S 0.71441 18 2PX 0.70487 19 2PY 0.76994 20 2PZ 0.60648 21 3S 0.44236 22 3PX 0.13586 23 3PY 0.09777 24 3PZ 0.34583 25 4XX -0.00065 26 4YY 0.00141 27 4ZZ -0.02018 28 4XY 0.01255 29 4XZ 0.00558 30 4YZ 0.00752 31 3 C 1S 1.99190 32 2S 0.71171 33 2PX 0.73606 34 2PY 0.74878 35 2PZ 0.59110 36 3S 0.52124 37 3PX 0.23093 38 3PY 0.22971 39 3PZ 0.39518 40 4XX -0.00083 41 4YY 0.00926 42 4ZZ -0.02063 43 4XY 0.01243 44 4XZ 0.00512 45 4YZ 0.00454 46 4 C 1S 1.99189 47 2S 0.71152 48 2PX 0.73268 49 2PY 0.75513 50 2PZ 0.58872 51 3S 0.51516 52 3PX 0.22076 53 3PY 0.21115 54 3PZ 0.39120 55 4XX -0.00122 56 4YY 0.00977 57 4ZZ -0.02068 58 4XY 0.01211 59 4XZ 0.00512 60 4YZ 0.00442 61 5 C 1S 1.99189 62 2S 0.71225 63 2PX 0.72632 64 2PY 0.76191 65 2PZ 0.58543 66 3S 0.51474 67 3PX 0.25555 68 3PY 0.17262 69 3PZ 0.39581 70 4XX 0.00821 71 4YY 0.00037 72 4ZZ -0.02015 73 4XY 0.01003 74 4XZ 0.00436 75 4YZ 0.00670 76 6 C 1S 1.99189 77 2S 0.71152 78 2PX 0.73264 79 2PY 0.75517 80 2PZ 0.58871 81 3S 0.51515 82 3PX 0.22092 83 3PY 0.21089 84 3PZ 0.39128 85 4XX -0.00120 86 4YY 0.00971 87 4ZZ -0.02068 88 4XY 0.01213 89 4XZ 0.00512 90 4YZ 0.00445 91 7 H 1S 0.53257 92 2S 0.33168 93 8 H 1S 0.53290 94 2S 0.33111 95 9 H 1S 0.53296 96 2S 0.33172 97 10 H 1S 0.53290 98 2S 0.33112 99 11 H 1S 0.53258 100 2S 0.33174 101 12 C 1S 1.99218 102 2S 0.69533 103 2PX 0.64647 104 2PY 0.76734 105 2PZ 0.62259 106 3S 0.67737 107 3PX 0.28256 108 3PY 0.35568 109 3PZ 0.31970 110 4XX -0.00127 111 4YY 0.00872 112 4ZZ -0.00424 113 4XY 0.00472 114 4XZ 0.00907 115 4YZ 0.01173 116 13 H 1S 0.52848 117 2S 0.27680 118 14 Br 1S 2.00259 119 2S 2.18298 120 3S 0.74321 121 4S 1.67247 122 5S 1.18163 123 6S 0.84804 124 7PX 1.99698 125 7PY 1.99745 126 7PZ 1.99701 127 8PX 1.99265 128 8PY 1.99419 129 8PZ 1.99261 130 9PX 0.89101 131 9PY 1.03850 132 9PZ 0.88305 133 10PX 0.70893 134 10PY 0.95137 135 10PZ 0.69693 136 11XX 1.05478 137 11YY 1.05482 138 11ZZ 1.05476 139 11XY 1.99081 140 11XZ 1.99052 141 11YZ 1.99080 142 12XX 0.07021 143 12YY 0.04746 144 12ZZ 0.07095 145 12XY 0.01219 146 12XZ 0.02715 147 12YZ 0.01398 148 15 H 1S 0.52846 149 2S 0.27677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949454 0.544653 -0.042677 -0.045402 -0.035704 0.528603 2 C 0.544653 4.661085 0.544462 -0.020171 -0.034213 -0.020214 3 C -0.042677 0.544462 4.949525 0.528687 -0.035694 -0.045405 4 C -0.045402 -0.020171 0.528687 4.859679 0.548406 -0.026427 5 C -0.035704 -0.034213 -0.035694 0.548406 4.850079 0.548509 6 C 0.528603 -0.020214 -0.045405 -0.026427 0.548509 4.859682 7 H 0.005797 -0.044575 0.356196 -0.043379 0.004709 0.000363 8 H 0.000854 0.003693 -0.039166 0.357930 -0.042343 0.004462 9 H 0.004670 0.000722 0.004669 -0.042513 0.359430 -0.042515 10 H -0.039167 0.003694 0.000854 0.004462 -0.042343 0.357925 11 H 0.356139 -0.044531 0.005802 0.000363 0.004710 -0.043390 12 C -0.058847 0.333105 -0.059006 0.006463 0.000396 0.006470 13 H -0.005668 -0.028195 0.004566 -0.000184 0.000009 0.000065 14 Br -0.000628 -0.055647 -0.000660 -0.000244 0.000060 -0.000244 15 H 0.004547 -0.028163 -0.005676 0.000064 0.000009 -0.000184 7 8 9 10 11 12 1 C 0.005797 0.000854 0.004670 -0.039167 0.356139 -0.058847 2 C -0.044575 0.003693 0.000722 0.003694 -0.044531 0.333105 3 C 0.356196 -0.039166 0.004669 0.000854 0.005802 -0.059006 4 C -0.043379 0.357930 -0.042513 0.004462 0.000363 0.006463 5 C 0.004709 -0.042343 0.359430 -0.042343 0.004710 0.000396 6 C 0.000363 0.004462 -0.042515 0.357925 -0.043390 0.006470 7 H 0.594385 -0.005453 -0.000176 0.000017 -0.000172 -0.009590 8 H -0.005453 0.589834 -0.005447 -0.000183 0.000017 -0.000186 9 H -0.000176 -0.005447 0.591458 -0.005449 -0.000176 0.000007 10 H 0.000017 -0.000183 -0.005449 0.589850 -0.005454 -0.000186 11 H -0.000172 0.000017 -0.000176 -0.005454 0.594478 -0.009606 12 C -0.009590 -0.000186 0.000007 -0.000186 -0.009606 5.223356 13 H 0.000081 0.000003 0.000000 -0.000005 0.004958 0.356479 14 Br 0.001133 0.000003 0.000000 0.000003 0.001103 0.242578 15 H 0.004913 -0.000005 0.000000 0.000003 0.000081 0.356504 13 14 15 1 C -0.005668 -0.000628 0.004547 2 C -0.028195 -0.055647 -0.028163 3 C 0.004566 -0.000660 -0.005676 4 C -0.000184 -0.000244 0.000064 5 C 0.000009 0.000060 0.000009 6 C 0.000065 -0.000244 -0.000184 7 H 0.000081 0.001133 0.004913 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.004958 0.001103 0.000081 12 C 0.356479 0.242578 0.356504 13 H 0.547113 -0.040455 -0.033485 14 Br -0.040455 35.043527 -0.040516 15 H -0.033485 -0.040516 0.547137 Mulliken atomic charges: 1 1 C -0.166624 2 C 0.184294 3 C -0.166476 4 C -0.127733 5 C -0.126020 6 C -0.127699 7 H 0.135750 8 H 0.135989 9 H 0.135321 10 H 0.135979 11 H 0.135679 12 C -0.387938 13 H 0.194719 14 Br -0.150011 15 H 0.194772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030945 2 C 0.184294 3 C -0.030726 4 C 0.008256 5 C 0.009301 6 C 0.008280 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001552 13 H 0.000000 14 Br -0.150011 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024794 2 C -0.068651 3 C -0.024833 4 C -0.015599 5 C -0.011684 6 C -0.015568 7 H 0.022529 8 H 0.015964 9 H 0.017415 10 H 0.015956 11 H 0.022424 12 C 0.514328 13 H -0.037162 14 Br -0.372996 15 H -0.037329 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002370 2 C -0.068651 3 C -0.002304 4 C 0.000365 5 C 0.005731 6 C 0.000388 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.439838 13 H 0.000000 14 Br -0.372996 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.9131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0414 Y= 0.0050 Z= 1.2196 Tot= 2.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5733 YY= -54.6027 ZZ= -59.2250 XY= 0.0075 XZ= 3.2919 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1063 YY= 2.8643 ZZ= -1.7580 XY= 0.0075 XZ= 3.2919 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4613 YYY= -0.0133 ZZZ= -7.0877 XYY= 14.5626 XXY= -0.0416 XXZ= -15.8185 XZZ= 31.3609 YZZ= -0.0167 YYZ= -1.3305 XYZ= 0.0364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.9269 YYYY= -299.0537 ZZZZ= -168.1547 XXXY= -0.0609 XXXZ= 9.0350 YYYX= -0.0118 YYYZ= -0.0073 ZZZX= -19.5487 ZZZY= 0.0038 XXYY= -301.5572 XXZZ= -296.7297 YYZZ= -83.0533 XXYZ= 0.0035 YYXZ= 0.3996 ZZXY= -0.0564 N-N= 5.130222186372D+02 E-N=-7.787139389113D+03 KE= 2.824325457522D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.88875 583.63003 2 (A)--O -61.85138 119.60696 3 (A)--O -56.37214 117.12912 4 (A)--O -56.36837 117.14718 5 (A)--O -56.36833 117.14854 6 (A)--O -10.24615 15.88617 7 (A)--O -10.20879 15.88107 8 (A)--O -10.19886 15.87737 9 (A)--O -10.19885 15.87731 10 (A)--O -10.19845 15.87670 11 (A)--O -10.19767 15.88233 12 (A)--O -10.19750 15.88897 13 (A)--O -8.56301 27.62404 14 (A)--O -6.51688 26.13102 15 (A)--O -6.50414 26.14983 16 (A)--O -6.50409 26.15043 17 (A)--O -2.63247 21.38627 18 (A)--O -2.62896 21.39654 19 (A)--O -2.62894 21.39640 20 (A)--O -2.61876 21.40408 21 (A)--O -2.61875 21.40429 22 (A)--O -0.86639 1.50515 23 (A)--O -0.80407 1.98590 24 (A)--O -0.75227 1.59867 25 (A)--O -0.74425 2.54801 26 (A)--O -0.66843 2.25665 27 (A)--O -0.61406 1.42825 28 (A)--O -0.58974 1.50877 29 (A)--O -0.52011 1.02449 30 (A)--O -0.47706 1.22724 31 (A)--O -0.46867 1.32718 32 (A)--O -0.42921 1.23336 33 (A)--O -0.42750 1.28643 34 (A)--O -0.41569 1.31041 35 (A)--O -0.39970 1.54781 36 (A)--O -0.35902 1.31101 37 (A)--O -0.35300 1.53370 38 (A)--O -0.34960 1.39522 39 (A)--O -0.27125 2.19575 40 (A)--O -0.26807 2.23567 41 (A)--O -0.25649 1.28979 42 (A)--O -0.24818 1.53863 43 (A)--V -0.03687 1.86455 44 (A)--V -0.00778 1.35176 45 (A)--V 0.03036 1.79512 46 (A)--V 0.08394 0.94480 47 (A)--V 0.11143 1.08479 48 (A)--V 0.12215 0.94538 49 (A)--V 0.15253 1.22621 50 (A)--V 0.15734 0.99576 51 (A)--V 0.16767 1.50964 52 (A)--V 0.18015 1.24085 53 (A)--V 0.18770 1.25369 54 (A)--V 0.22399 1.71004 55 (A)--V 0.28364 1.57377 56 (A)--V 0.29838 1.48990 57 (A)--V 0.30925 1.48953 58 (A)--V 0.32186 1.73478 59 (A)--V 0.33199 1.68163 60 (A)--V 0.41757 1.76260 61 (A)--V 0.44653 2.16457 62 (A)--V 0.46622 1.99391 63 (A)--V 0.47420 2.49780 64 (A)--V 0.47954 2.49431 65 (A)--V 0.49245 2.69166 66 (A)--V 0.49892 2.09641 67 (A)--V 0.52038 2.97094 68 (A)--V 0.52129 2.13776 69 (A)--V 0.54009 2.30772 70 (A)--V 0.54847 2.45943 71 (A)--V 0.56203 2.13374 72 (A)--V 0.56677 2.21902 73 (A)--V 0.58756 2.28347 74 (A)--V 0.59501 2.12337 75 (A)--V 0.59855 1.81234 76 (A)--V 0.60824 2.20442 77 (A)--V 0.62328 2.23021 78 (A)--V 0.63428 2.13125 79 (A)--V 0.64479 2.36116 80 (A)--V 0.68348 2.34971 81 (A)--V 0.70229 2.44880 82 (A)--V 0.75953 2.59152 83 (A)--V 0.80379 2.37813 84 (A)--V 0.81987 2.74035 85 (A)--V 0.82780 2.88264 86 (A)--V 0.83670 2.75994 87 (A)--V 0.83828 2.59997 88 (A)--V 0.85915 2.50922 89 (A)--V 0.88039 2.77483 90 (A)--V 0.90889 2.62928 91 (A)--V 0.93397 2.66947 92 (A)--V 0.93656 2.55323 93 (A)--V 0.98332 2.62690 94 (A)--V 0.98523 2.41761 95 (A)--V 1.06514 2.38930 96 (A)--V 1.10433 2.21283 97 (A)--V 1.15235 2.33926 98 (A)--V 1.15275 2.38137 99 (A)--V 1.18825 2.41035 100 (A)--V 1.24634 2.52761 101 (A)--V 1.25031 2.39963 102 (A)--V 1.36945 2.51902 103 (A)--V 1.40343 2.81831 104 (A)--V 1.43589 2.62814 105 (A)--V 1.43822 2.52607 106 (A)--V 1.46828 2.70416 107 (A)--V 1.47280 2.66290 108 (A)--V 1.48750 2.72414 109 (A)--V 1.50458 2.69078 110 (A)--V 1.58121 6.01843 111 (A)--V 1.79006 3.11161 112 (A)--V 1.79061 3.20011 113 (A)--V 1.82836 3.31139 114 (A)--V 1.86338 3.09835 115 (A)--V 1.88735 3.11721 116 (A)--V 1.90056 3.12315 117 (A)--V 1.91148 3.34466 118 (A)--V 1.96585 3.49036 119 (A)--V 2.03694 3.59839 120 (A)--V 2.05310 3.61482 121 (A)--V 2.07266 3.55700 122 (A)--V 2.13545 3.37108 123 (A)--V 2.15736 3.56824 124 (A)--V 2.15913 3.52087 125 (A)--V 2.22152 3.46936 126 (A)--V 2.27141 3.60218 127 (A)--V 2.30346 3.56300 128 (A)--V 2.33072 3.82123 129 (A)--V 2.35482 3.75150 130 (A)--V 2.40233 3.68284 131 (A)--V 2.56456 4.21853 132 (A)--V 2.56900 4.01176 133 (A)--V 2.64946 3.93905 134 (A)--V 2.71209 4.35985 135 (A)--V 2.73094 4.54066 136 (A)--V 2.73215 4.53101 137 (A)--V 2.76690 4.55891 138 (A)--V 2.86269 4.47744 139 (A)--V 3.04284 4.96217 140 (A)--V 3.40152 5.24879 141 (A)--V 4.08118 10.19853 142 (A)--V 4.10733 10.19545 143 (A)--V 4.12518 10.26724 144 (A)--V 4.21249 10.24398 145 (A)--V 4.31973 10.14119 146 (A)--V 4.38805 10.15869 147 (A)--V 4.68845 10.42139 148 (A)--V 8.62634 33.26887 149 (A)--V 72.84150 336.01224 Total kinetic energy from orbitals= 2.824325457522D+03 Exact polarizability: 119.984 0.002 86.135 10.226 -0.030 52.608 Approx polarizability: 177.675 -0.018 148.069 17.236 -0.054 85.765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012102 -0.000004292 -0.000000749 2 6 0.000007814 -0.000004786 0.000010915 3 6 0.000010554 -0.000002614 -0.000007519 4 6 -0.000001639 -0.000009708 0.000005523 5 6 -0.000001858 0.000012423 -0.000009626 6 6 0.000009734 -0.000013215 0.000005120 7 1 -0.000005199 -0.000000982 -0.000001447 8 1 -0.000000110 0.000000698 0.000000671 9 1 0.000001662 -0.000003394 -0.000004600 10 1 -0.000000447 0.000000256 -0.000002311 11 1 0.000004975 0.000003252 -0.000002773 12 6 -0.000031290 0.000051985 0.000033029 13 1 0.000035065 -0.000006292 -0.000026652 14 35 -0.000007619 0.000006484 0.000020591 15 1 -0.000009541 -0.000029816 -0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051985 RMS 0.000014903 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) -0.000004( 16) -0.000001( 31) 2 C 0.000008( 2) -0.000005( 17) 0.000011( 32) 3 C 0.000011( 3) -0.000003( 18) -0.000008( 33) 4 C -0.000002( 4) -0.000010( 19) 0.000006( 34) 5 C -0.000002( 5) 0.000012( 20) -0.000010( 35) 6 C 0.000010( 6) -0.000013( 21) 0.000005( 36) 7 H -0.000005( 7) -0.000001( 22) -0.000001( 37) 8 H 0.000000( 8) 0.000001( 23) 0.000001( 38) 9 H 0.000002( 9) -0.000003( 24) -0.000005( 39) 10 H 0.000000( 10) 0.000000( 25) -0.000002( 40) 11 H 0.000005( 11) 0.000003( 26) -0.000003( 41) 12 C -0.000031( 12) 0.000052( 27) 0.000033( 42) 13 H 0.000035( 13) -0.000006( 28) -0.000027( 43) 14 Br -0.000008( 14) 0.000006( 29) 0.000021( 44) 15 H -0.000010( 15) -0.000030( 30) -0.000020( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000051985 RMS 0.000014903 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.67185514 A.U. after 10 cycles Convg = 0.6085D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676044D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.89173 -61.85439 -56.37509 -56.37140 -56.37136 Alpha occ. eigenvalues -- -10.24742 -10.20496 -10.19441 -10.19439 -10.19202 Alpha occ. eigenvalues -- -10.19158 -10.19124 -8.56604 -6.51976 -6.50725 Alpha occ. eigenvalues -- -6.50721 -2.63538 -2.63193 -2.63191 -2.62192 Alpha occ. eigenvalues -- -2.62191 -0.86206 -0.80304 -0.74698 -0.74260 Alpha occ. eigenvalues -- -0.66755 -0.60894 -0.58554 -0.51510 -0.47445 Alpha occ. eigenvalues -- -0.46401 -0.42410 -0.42347 -0.41359 -0.39904 Alpha occ. eigenvalues -- -0.35416 -0.34954 -0.34436 -0.27365 -0.27110 Alpha occ. eigenvalues -- -0.25171 -0.24470 Alpha virt. eigenvalues -- -0.03545 -0.00240 0.03163 0.08847 0.11442 Alpha virt. eigenvalues -- 0.12420 0.15870 0.16000 0.17317 0.18570 Alpha virt. eigenvalues -- 0.19490 0.22525 0.28137 0.30479 0.31389 Alpha virt. eigenvalues -- 0.32457 0.33641 0.41742 0.44493 0.46505 Alpha virt. eigenvalues -- 0.47108 0.47882 0.48969 0.49713 0.51973 Alpha virt. eigenvalues -- 0.52515 0.54425 0.55088 0.56657 0.56893 Alpha virt. eigenvalues -- 0.59318 0.60046 0.60409 0.61480 0.62748 Alpha virt. eigenvalues -- 0.63848 0.64814 0.68695 0.70570 0.76122 Alpha virt. eigenvalues -- 0.80679 0.82050 0.83309 0.84145 0.84516 Alpha virt. eigenvalues -- 0.86448 0.88068 0.91415 0.94048 0.94080 Alpha virt. eigenvalues -- 0.98562 0.98944 1.06820 1.11040 1.15607 Alpha virt. eigenvalues -- 1.15781 1.19124 1.24956 1.25545 1.37243 Alpha virt. eigenvalues -- 1.40541 1.44061 1.44374 1.47199 1.47800 Alpha virt. eigenvalues -- 1.49316 1.50992 1.57821 1.79458 1.79576 Alpha virt. eigenvalues -- 1.83055 1.86398 1.89158 1.90402 1.91721 Alpha virt. eigenvalues -- 1.97116 2.04078 2.05739 2.07544 2.14058 Alpha virt. eigenvalues -- 2.16167 2.16394 2.22662 2.27541 2.30872 Alpha virt. eigenvalues -- 2.33283 2.35687 2.40555 2.56989 2.57440 Alpha virt. eigenvalues -- 2.65462 2.71747 2.73622 2.73738 2.77194 Alpha virt. eigenvalues -- 2.86668 3.04767 3.40673 4.08698 4.11265 Alpha virt. eigenvalues -- 4.12930 4.21331 4.32509 4.39256 4.69324 Alpha virt. eigenvalues -- 8.62307 72.83801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950097 0.544189 -0.041716 -0.045501 -0.035656 0.528936 2 C 0.544189 4.664082 0.544006 -0.020068 -0.034337 -0.020113 3 C -0.041716 0.544006 4.950177 0.529016 -0.035644 -0.045505 4 C -0.045501 -0.020068 0.529016 4.857210 0.548102 -0.026702 5 C -0.035656 -0.034337 -0.035644 0.548102 4.845602 0.548206 6 C 0.528936 -0.020113 -0.045505 -0.026702 0.548206 4.857202 7 H 0.005807 -0.046081 0.355882 -0.042924 0.004752 0.000348 8 H 0.000858 0.003667 -0.039331 0.358822 -0.040897 0.004408 9 H 0.004568 0.000734 0.004567 -0.041255 0.360842 -0.041254 10 H -0.039328 0.003668 0.000857 0.004408 -0.040895 0.358821 11 H 0.355828 -0.046035 0.005811 0.000347 0.004752 -0.042931 12 C -0.059570 0.333674 -0.059733 0.006541 0.000354 0.006549 13 H -0.005446 -0.027710 0.004527 -0.000182 0.000011 0.000051 14 Br -0.000656 -0.056522 -0.000688 -0.000235 0.000061 -0.000235 15 H 0.004508 -0.027682 -0.005453 0.000050 0.000011 -0.000182 7 8 9 10 11 12 1 C 0.005807 0.000858 0.004568 -0.039328 0.355828 -0.059570 2 C -0.046081 0.003667 0.000734 0.003668 -0.046035 0.333674 3 C 0.355882 -0.039331 0.004567 0.000857 0.005811 -0.059733 4 C -0.042924 0.358822 -0.041255 0.004408 0.000347 0.006541 5 C 0.004752 -0.040897 0.360842 -0.040895 0.004752 0.000354 6 C 0.000348 0.004408 -0.041254 0.358821 -0.042931 0.006549 7 H 0.599547 -0.005447 -0.000174 0.000017 -0.000174 -0.009843 8 H -0.005447 0.581365 -0.005263 -0.000180 0.000017 -0.000186 9 H -0.000174 -0.005263 0.575797 -0.005265 -0.000174 0.000007 10 H 0.000017 -0.000180 -0.005265 0.581346 -0.005446 -0.000186 11 H -0.000174 0.000017 -0.000174 -0.005446 0.599604 -0.009860 12 C -0.009843 -0.000186 0.000007 -0.000186 -0.009860 5.227695 13 H 0.000082 0.000003 0.000000 -0.000006 0.005078 0.355877 14 Br 0.001117 0.000003 0.000000 0.000003 0.001087 0.238398 15 H 0.005033 -0.000005 0.000000 0.000003 0.000082 0.355906 13 14 15 1 C -0.005446 -0.000656 0.004508 2 C -0.027710 -0.056522 -0.027682 3 C 0.004527 -0.000688 -0.005453 4 C -0.000182 -0.000235 0.000050 5 C 0.000011 0.000061 0.000011 6 C 0.000051 -0.000235 -0.000182 7 H 0.000082 0.001117 0.005033 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000006 0.000003 0.000003 11 H 0.005078 0.001087 0.000082 12 C 0.355877 0.238398 0.355906 13 H 0.549504 -0.040896 -0.033663 14 Br -0.040896 35.065132 -0.040962 15 H -0.033663 -0.040962 0.549532 Mulliken atomic charges: 1 1 C -0.166918 2 C 0.184527 3 C -0.166774 4 C -0.127630 5 C -0.125263 6 C -0.127598 7 H 0.132058 8 H 0.142167 9 H 0.146871 10 H 0.142183 11 H 0.132013 12 C -0.385623 13 H 0.192770 14 Br -0.165607 15 H 0.192822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034905 2 C 0.184527 3 C -0.034716 4 C 0.014537 5 C 0.021609 6 C 0.014585 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000031 13 H 0.000000 14 Br -0.165607 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.018939 2 C -0.090777 3 C -0.018992 4 C -0.019835 5 C -0.004555 6 C -0.019795 7 H 0.019730 8 H 0.021286 9 H 0.027125 10 H 0.021301 11 H 0.019644 12 C 0.545238 13 H -0.039758 14 Br -0.401726 15 H -0.039948 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000705 2 C -0.090777 3 C 0.000738 4 C 0.001451 5 C 0.022570 6 C 0.001506 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.465532 13 H 0.000000 14 Br -0.401726 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.2761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6188 Y= 0.0050 Z= 1.1705 Tot= 2.8685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7656 YY= -54.5391 ZZ= -59.2396 XY= 0.0081 XZ= 3.5272 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5841 YY= 2.6423 ZZ= -2.0582 XY= 0.0081 XZ= 3.5272 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.6261 YYY= -0.0142 ZZZ= -7.2415 XYY= 13.6784 XXY= -0.0426 XXZ= -16.3885 XZZ= 30.7712 YZZ= -0.0163 YYZ= -1.4853 XYZ= 0.0365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.3291 YYYY= -298.5046 ZZZZ= -168.2640 XXXY= -0.0514 XXXZ= 12.9574 YYYX= -0.0100 YYYZ= -0.0084 ZZZX= -19.0737 ZZZY= 0.0040 XXYY= -299.2686 XXZZ= -295.9797 YYZZ= -83.0612 XXYZ= 0.0009 YYXZ= 0.7257 ZZXY= -0.0564 N-N= 5.130222186372D+02 E-N=-7.787246436471D+03 KE= 2.824327068036D+03 Exact polarizability: 120.457 0.003 86.109 10.223 -0.030 52.629 Approx polarizability: 178.535 -0.017 148.065 17.421 -0.055 85.769 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074077 0.000037940 -0.000058106 2 6 0.000138430 -0.000004257 0.000121193 3 6 0.000079892 -0.000032406 -0.000046947 4 6 0.000116579 -0.000257618 -0.000014684 5 6 -0.000146437 -0.000005091 -0.000129138 6 6 0.000123193 0.000262851 -0.000011891 7 1 -0.000053787 -0.000117136 0.000051908 8 1 -0.000041238 0.000147245 0.000072008 9 1 0.000153201 0.000000939 0.000143990 10 1 -0.000041463 -0.000147376 0.000075714 11 1 -0.000053397 0.000116034 0.000052963 12 6 -0.002018265 0.000003554 0.000670986 13 1 0.000138443 0.000050586 -0.000096301 14 35 0.001390708 0.000000218 -0.000728812 15 1 0.000140065 -0.000055483 -0.000102884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018265 RMS 0.000406887 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.66881912 A.U. after 10 cycles Convg = 0.6130D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88578 -61.84838 -56.36918 -56.36535 -56.36531 Alpha occ. eigenvalues -- -10.24485 -10.21265 -10.20508 -10.20402 -10.20389 Alpha occ. eigenvalues -- -10.20313 -10.20310 -8.55999 -6.51401 -6.50104 Alpha occ. eigenvalues -- -6.50098 -2.62956 -2.62600 -2.62596 -2.61561 Alpha occ. eigenvalues -- -2.61560 -0.87090 -0.80534 -0.75761 -0.74577 Alpha occ. eigenvalues -- -0.66927 -0.61923 -0.59391 -0.52523 -0.47999 Alpha occ. eigenvalues -- -0.47342 -0.43450 -0.43155 -0.41740 -0.40081 Alpha occ. eigenvalues -- -0.36399 -0.35586 -0.35480 -0.26960 -0.26686 Alpha occ. eigenvalues -- -0.25950 -0.25083 Alpha virt. eigenvalues -- -0.03868 -0.01317 0.02939 0.07827 0.10903 Alpha virt. eigenvalues -- 0.11917 0.14622 0.15490 0.16160 0.17524 Alpha virt. eigenvalues -- 0.18161 0.22253 0.28515 0.29189 0.30512 Alpha virt. eigenvalues -- 0.31956 0.32751 0.41734 0.44799 0.46724 Alpha virt. eigenvalues -- 0.47688 0.48033 0.49518 0.50032 0.51696 Alpha virt. eigenvalues -- 0.52169 0.53538 0.54687 0.55761 0.56484 Alpha virt. eigenvalues -- 0.58192 0.58951 0.59267 0.60169 0.61949 Alpha virt. eigenvalues -- 0.63002 0.64155 0.68020 0.69886 0.75801 Alpha virt. eigenvalues -- 0.80079 0.81831 0.82150 0.83217 0.83240 Alpha virt. eigenvalues -- 0.85429 0.88014 0.90339 0.92703 0.93275 Alpha virt. eigenvalues -- 0.98098 0.98140 1.06193 1.09824 1.14687 Alpha virt. eigenvalues -- 1.14956 1.18532 1.24312 1.24513 1.36639 Alpha virt. eigenvalues -- 1.40124 1.43125 1.43269 1.46466 1.46754 Alpha virt. eigenvalues -- 1.48186 1.49923 1.58425 1.78538 1.78553 Alpha virt. eigenvalues -- 1.82609 1.86278 1.88264 1.89753 1.90581 Alpha virt. eigenvalues -- 1.96051 2.03286 2.04877 2.06999 2.13027 Alpha virt. eigenvalues -- 2.15309 2.15430 2.21641 2.26732 2.29816 Alpha virt. eigenvalues -- 2.32860 2.35286 2.39912 2.55919 2.56357 Alpha virt. eigenvalues -- 2.64427 2.70667 2.72563 2.72688 2.76184 Alpha virt. eigenvalues -- 2.85870 3.03800 3.39628 4.07526 4.10197 Alpha virt. eigenvalues -- 4.12102 4.21171 4.31434 4.38354 4.68364 Alpha virt. eigenvalues -- 8.62962 72.84499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949109 0.544953 -0.043684 -0.045289 -0.035763 0.528152 2 C 0.544953 4.658496 0.544754 -0.020270 -0.034092 -0.020313 3 C -0.043684 0.544754 4.949171 0.528240 -0.035753 -0.045291 4 C -0.045289 -0.020270 0.528240 4.862372 0.548637 -0.026153 5 C -0.035763 -0.034092 -0.035753 0.548637 4.854911 0.548740 6 C 0.528152 -0.020313 -0.045291 -0.026153 0.548740 4.862387 7 H 0.005786 -0.043093 0.356489 -0.043820 0.004667 0.000379 8 H 0.000851 0.003719 -0.038982 0.356962 -0.043826 0.004518 9 H 0.004776 0.000708 0.004776 -0.043809 0.357767 -0.043814 10 H -0.038986 0.003721 0.000851 0.004518 -0.043828 0.356953 11 H 0.356429 -0.043051 0.005792 0.000378 0.004667 -0.043836 12 C -0.058129 0.332420 -0.058286 0.006385 0.000438 0.006393 13 H -0.005889 -0.028665 0.004607 -0.000185 0.000008 0.000079 14 Br -0.000599 -0.054795 -0.000631 -0.000254 0.000059 -0.000254 15 H 0.004588 -0.028630 -0.005899 0.000078 0.000008 -0.000185 7 8 9 10 11 12 1 C 0.005786 0.000851 0.004776 -0.038986 0.356429 -0.058129 2 C -0.043093 0.003719 0.000708 0.003721 -0.043051 0.332420 3 C 0.356489 -0.038982 0.004776 0.000851 0.005792 -0.058286 4 C -0.043820 0.356962 -0.043809 0.004518 0.000378 0.006385 5 C 0.004667 -0.043826 0.357767 -0.043828 0.004667 0.000438 6 C 0.000379 0.004518 -0.043814 0.356953 -0.043836 0.006393 7 H 0.589242 -0.005461 -0.000178 0.000017 -0.000170 -0.009339 8 H -0.005461 0.598427 -0.005639 -0.000187 0.000017 -0.000187 9 H -0.000178 -0.005639 0.607607 -0.005641 -0.000179 0.000007 10 H 0.000017 -0.000187 -0.005641 0.598481 -0.005462 -0.000187 11 H -0.000170 0.000017 -0.000179 -0.005462 0.589370 -0.009356 12 C -0.009339 -0.000187 0.000007 -0.000187 -0.009356 5.219792 13 H 0.000080 0.000003 0.000000 -0.000005 0.004842 0.357038 14 Br 0.001151 0.000003 0.000000 0.000003 0.001120 0.246340 15 H 0.004797 -0.000005 0.000000 0.000003 0.000080 0.357060 13 14 15 1 C -0.005889 -0.000599 0.004588 2 C -0.028665 -0.054795 -0.028630 3 C 0.004607 -0.000631 -0.005899 4 C -0.000185 -0.000254 0.000078 5 C 0.000008 0.000059 0.000008 6 C 0.000079 -0.000254 -0.000185 7 H 0.000080 0.001151 0.004797 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.004842 0.001120 0.000080 12 C 0.357038 0.246340 0.357060 13 H 0.544772 -0.040024 -0.033322 14 Br -0.040024 35.022419 -0.040081 15 H -0.033322 -0.040081 0.544792 Mulliken atomic charges: 1 1 C -0.166305 2 C 0.184137 3 C -0.166152 4 C -0.127789 5 C -0.126638 6 C -0.127754 7 H 0.139455 8 H 0.129786 9 H 0.123619 10 H 0.129749 11 H 0.139357 12 C -0.390389 13 H 0.196662 14 Br -0.134456 15 H 0.196717 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026948 2 C 0.184137 3 C -0.026698 4 C 0.001997 5 C -0.003020 6 C 0.001996 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.002991 13 H 0.000000 14 Br -0.134456 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.030406 2 C -0.046894 3 C -0.030434 4 C -0.011479 5 C -0.018684 6 C -0.011459 7 H 0.025351 8 H 0.010652 9 H 0.007644 10 H 0.010620 11 H 0.025228 12 C 0.484066 13 H -0.034467 14 Br -0.345127 15 H -0.034612 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005179 2 C -0.046894 3 C -0.005083 4 C -0.000827 5 C -0.011040 6 C -0.000839 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.414987 13 H 0.000000 14 Br -0.345127 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1734.5565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4660 Y= 0.0050 Z= 1.2688 Tot= 1.9388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3871 YY= -54.6668 ZZ= -59.2125 XY= 0.0069 XZ= 3.0565 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6316 YY= 3.0886 ZZ= -1.4570 XY= 0.0069 XZ= 3.0565 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3016 YYY= -0.0124 ZZZ= -6.9341 XYY= 15.4470 XXY= -0.0405 XXZ= -15.2387 XZZ= 31.9492 YZZ= -0.0171 YYZ= -1.1752 XYZ= 0.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1541.7184 YYYY= -299.6084 ZZZZ= -168.0553 XXXY= -0.0703 XXXZ= 5.0949 YYYX= -0.0135 YYYZ= -0.0061 ZZZX= -20.0241 ZZZY= 0.0036 XXYY= -303.8593 XXZZ= -297.4983 YYZZ= -83.0478 XXYZ= 0.0061 YYXZ= 0.0719 ZZXY= -0.0563 N-N= 5.130222186372D+02 E-N=-7.787031682976D+03 KE= 2.824323911493D+03 Exact polarizability: 119.655 0.002 86.159 10.241 -0.030 52.589 Approx polarizability: 177.095 -0.019 148.071 17.074 -0.054 85.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111646 0.000022578 0.000039201 2 6 0.000002859 -0.000004203 -0.000090625 3 6 -0.000104021 -0.000018594 0.000048326 4 6 -0.000075991 0.000251568 0.000023919 5 6 0.000097356 -0.000004173 0.000141302 6 6 -0.000066780 -0.000247631 0.000028397 7 1 0.000055316 0.000124163 -0.000050289 8 1 0.000028972 -0.000156301 -0.000074680 9 1 -0.000189323 -0.000000439 -0.000144475 10 1 0.000027262 0.000156480 -0.000072743 11 1 0.000056594 -0.000124981 -0.000047772 12 6 0.001785328 -0.000001736 -0.000729206 13 1 -0.000109216 -0.000096414 0.000157522 14 35 -0.001286863 0.000006057 0.000620741 15 1 -0.000109849 0.000093627 0.000150382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785328 RMS 0.000371547 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.67027295 A.U. after 9 cycles Convg = 0.2919D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88876 -61.85139 -56.37215 -56.36838 -56.36834 Alpha occ. eigenvalues -- -10.24616 -10.20880 -10.20014 -10.19912 -10.19825 Alpha occ. eigenvalues -- -10.19758 -10.19631 -8.56302 -6.51689 -6.50415 Alpha occ. eigenvalues -- -6.50410 -2.63248 -2.62897 -2.62894 -2.61877 Alpha occ. eigenvalues -- -2.61876 -0.86641 -0.80408 -0.75228 -0.74426 Alpha occ. eigenvalues -- -0.66844 -0.61408 -0.58975 -0.52014 -0.47708 Alpha occ. eigenvalues -- -0.46869 -0.42921 -0.42752 -0.41570 -0.39971 Alpha occ. eigenvalues -- -0.35902 -0.35301 -0.34957 -0.27126 -0.26808 Alpha occ. eigenvalues -- -0.25649 -0.24819 Alpha virt. eigenvalues -- -0.03687 -0.00780 0.03035 0.08352 0.11123 Alpha virt. eigenvalues -- 0.12241 0.15220 0.15729 0.16795 0.17900 Alpha virt. eigenvalues -- 0.18914 0.22400 0.28361 0.29837 0.30923 Alpha virt. eigenvalues -- 0.32185 0.33206 0.41757 0.44652 0.46620 Alpha virt. eigenvalues -- 0.47419 0.47954 0.49244 0.49892 0.52034 Alpha virt. eigenvalues -- 0.52129 0.54007 0.54845 0.56203 0.56676 Alpha virt. eigenvalues -- 0.58742 0.59496 0.59852 0.60846 0.62324 Alpha virt. eigenvalues -- 0.63432 0.64480 0.68340 0.70239 0.75953 Alpha virt. eigenvalues -- 0.80372 0.81948 0.82752 0.83697 0.83851 Alpha virt. eigenvalues -- 0.85917 0.88042 0.90900 0.93370 0.93679 Alpha virt. eigenvalues -- 0.98332 0.98529 1.06513 1.10434 1.15127 Alpha virt. eigenvalues -- 1.15381 1.18825 1.24633 1.25031 1.36944 Alpha virt. eigenvalues -- 1.40342 1.43586 1.43822 1.46827 1.47278 Alpha virt. eigenvalues -- 1.48750 1.50460 1.58121 1.79005 1.79060 Alpha virt. eigenvalues -- 1.82834 1.86337 1.88734 1.90055 1.91147 Alpha virt. eigenvalues -- 1.96586 2.03693 2.05309 2.07266 2.13543 Alpha virt. eigenvalues -- 2.15735 2.15912 2.22151 2.27140 2.30345 Alpha virt. eigenvalues -- 2.33071 2.35481 2.40232 2.56453 2.56901 Alpha virt. eigenvalues -- 2.64945 2.71208 2.73092 2.73214 2.76690 Alpha virt. eigenvalues -- 2.86269 3.04284 3.40151 4.08111 4.10737 Alpha virt. eigenvalues -- 4.12517 4.21248 4.31972 4.38804 4.68844 Alpha virt. eigenvalues -- 8.62634 72.84149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952432 0.544972 -0.042676 -0.045361 -0.035393 0.528449 2 C 0.544972 4.661161 0.544040 -0.020374 -0.034210 -0.020002 3 C -0.042676 0.544040 4.946839 0.528811 -0.036000 -0.045461 4 C -0.045361 -0.020374 0.528811 4.855739 0.548547 -0.026427 5 C -0.035393 -0.034210 -0.036000 0.548547 4.850154 0.548271 6 C 0.528449 -0.020002 -0.045461 -0.026427 0.548271 4.863886 7 H 0.005654 -0.044224 0.357585 -0.041653 0.004609 0.000398 8 H 0.000875 0.003585 -0.037606 0.359127 -0.041678 0.004371 9 H 0.004672 0.000723 0.004667 -0.041493 0.359433 -0.043529 10 H -0.040779 0.003805 0.000833 0.004556 -0.043006 0.356544 11 H 0.354562 -0.044875 0.005950 0.000326 0.004813 -0.045175 12 C -0.059093 0.333103 -0.058758 0.006440 0.000396 0.006495 13 H -0.005847 -0.028566 0.004607 -0.000189 0.000010 0.000061 14 Br -0.000520 -0.055649 -0.000769 -0.000248 0.000060 -0.000241 15 H 0.004508 -0.027790 -0.005507 0.000068 0.000008 -0.000179 7 8 9 10 11 12 1 C 0.005654 0.000875 0.004672 -0.040779 0.354562 -0.059093 2 C -0.044224 0.003585 0.000723 0.003805 -0.044875 0.333103 3 C 0.357585 -0.037606 0.004667 0.000833 0.005950 -0.058758 4 C -0.041653 0.359127 -0.041493 0.004556 0.000326 0.006440 5 C 0.004609 -0.041678 0.359433 -0.043006 0.004813 0.000396 6 C 0.000398 0.004371 -0.043529 0.356544 -0.045175 0.006495 7 H 0.581321 -0.005238 -0.000174 0.000017 -0.000172 -0.009309 8 H -0.005238 0.576476 -0.005340 -0.000183 0.000017 -0.000183 9 H -0.000174 -0.005340 0.591419 -0.005559 -0.000178 0.000007 10 H 0.000017 -0.000183 -0.005559 0.603540 -0.005678 -0.000190 11 H -0.000172 0.000017 -0.000178 -0.005678 0.607926 -0.009901 12 C -0.009309 -0.000183 0.000007 -0.000190 -0.009901 5.223434 13 H 0.000085 0.000003 0.000000 -0.000005 0.005121 0.355187 14 Br 0.001099 0.000003 0.000000 0.000003 0.001137 0.242589 15 H 0.004757 -0.000005 0.000000 0.000003 0.000077 0.357692 13 14 15 1 C -0.005847 -0.000520 0.004508 2 C -0.028566 -0.055649 -0.027790 3 C 0.004607 -0.000769 -0.005507 4 C -0.000189 -0.000248 0.000068 5 C 0.000010 0.000060 0.000008 6 C 0.000061 -0.000241 -0.000179 7 H 0.000085 0.001099 0.004757 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.005121 0.001137 0.000077 12 C 0.355187 0.242589 0.357692 13 H 0.555266 -0.041005 -0.033490 14 Br -0.041005 35.043480 -0.039971 15 H -0.033490 -0.039971 0.539182 Mulliken atomic charges: 1 1 C -0.166455 2 C 0.184302 3 C -0.166555 4 C -0.127871 5 C -0.126015 6 C -0.127462 7 H 0.145244 8 H 0.145777 9 H 0.135353 10 H 0.126100 11 H 0.126051 12 C -0.387910 13 H 0.188762 14 Br -0.149967 15 H 0.200646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040404 2 C 0.184302 3 C -0.021310 4 C 0.017906 5 C 0.009338 6 C -0.001361 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001498 13 H 0.000000 14 Br -0.149967 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025150 2 C -0.068673 3 C -0.024431 4 C -0.013198 5 C -0.011715 6 C -0.017883 7 H 0.029367 8 H 0.023988 9 H 0.017458 10 H 0.007891 11 H 0.015507 12 C 0.514307 13 H -0.041740 14 Br -0.372934 15 H -0.032794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009643 2 C -0.068673 3 C 0.004936 4 C 0.010790 5 C 0.005743 6 C -0.009992 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.439774 13 H 0.000000 14 Br -0.372934 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0414 Y= -0.4087 Z= 1.2197 Tot= 2.4129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5727 YY= -54.6060 ZZ= -59.2254 XY= 0.5103 XZ= 3.2909 YZ= -0.0531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1047 YY= 2.8620 ZZ= -1.7574 XY= 0.5103 XZ= 3.2909 YZ= -0.0531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4633 YYY= -2.0295 ZZZ= -7.0875 XYY= 14.5660 XXY= -2.1776 XXZ= -15.8173 XZZ= 31.3614 YZZ= -0.4134 YYZ= -1.3304 XYZ= -0.1174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.9242 YYYY= -299.0861 ZZZZ= -168.1555 XXXY= 4.9131 XXXZ= 9.0274 YYYX= 3.3501 YYYZ= -0.1750 ZZZX= -19.5510 ZZZY= -0.2530 XXYY= -301.5721 XXZZ= -296.7312 YYZZ= -83.0585 XXYZ= 0.5029 YYXZ= 0.3926 ZZXY= 0.2278 N-N= 5.130222186372D+02 E-N=-7.787138772301D+03 KE= 2.824325430960D+03 Exact polarizability: 119.983 -0.023 86.138 10.228 0.002 52.608 Approx polarizability: 177.675 0.006 148.079 17.237 -0.016 85.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198731 -0.000098917 -0.000051017 2 6 0.000012646 0.000096382 -0.000005006 3 6 0.000206111 -0.000118478 0.000063333 4 6 -0.000202329 -0.000158436 -0.000087345 5 6 -0.000017663 0.000061412 0.000003392 6 6 0.000224242 -0.000166660 0.000085573 7 1 -0.000151882 0.000075933 -0.000058400 8 1 0.000121908 0.000116501 0.000043962 9 1 0.000001923 -0.000117188 0.000005624 10 1 -0.000133761 0.000144380 -0.000047752 11 1 0.000156732 0.000092723 0.000064476 12 6 -0.000042279 -0.000244747 -0.000060053 13 1 -0.000026084 -0.000000589 0.000124270 14 35 -0.000000267 0.000282039 -0.000022593 15 1 0.000049434 0.000035644 -0.000058463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282039 RMS 0.000116271 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.67028039 A.U. after 10 cycles Convg = 0.1408D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88876 -61.85139 -56.37214 -56.36838 -56.36834 Alpha occ. eigenvalues -- -10.24614 -10.20879 -10.20012 -10.19912 -10.19825 Alpha occ. eigenvalues -- -10.19760 -10.19631 -8.56302 -6.51689 -6.50415 Alpha occ. eigenvalues -- -6.50410 -2.63248 -2.62897 -2.62894 -2.61877 Alpha occ. eigenvalues -- -2.61876 -0.86641 -0.80408 -0.75228 -0.74426 Alpha occ. eigenvalues -- -0.66844 -0.61408 -0.58975 -0.52015 -0.47708 Alpha occ. eigenvalues -- -0.46869 -0.42921 -0.42751 -0.41568 -0.39971 Alpha occ. eigenvalues -- -0.35902 -0.35301 -0.34957 -0.27126 -0.26808 Alpha occ. eigenvalues -- -0.25649 -0.24819 Alpha virt. eigenvalues -- -0.03687 -0.00780 0.03035 0.08353 0.11125 Alpha virt. eigenvalues -- 0.12241 0.15215 0.15739 0.16790 0.17901 Alpha virt. eigenvalues -- 0.18912 0.22401 0.28360 0.29836 0.30924 Alpha virt. eigenvalues -- 0.32184 0.33208 0.41757 0.44652 0.46620 Alpha virt. eigenvalues -- 0.47419 0.47953 0.49244 0.49893 0.52033 Alpha virt. eigenvalues -- 0.52130 0.54007 0.54846 0.56203 0.56676 Alpha virt. eigenvalues -- 0.58741 0.59497 0.59849 0.60845 0.62324 Alpha virt. eigenvalues -- 0.63435 0.64480 0.68343 0.70234 0.75954 Alpha virt. eigenvalues -- 0.80372 0.81958 0.82743 0.83694 0.83855 Alpha virt. eigenvalues -- 0.85917 0.88044 0.90899 0.93368 0.93681 Alpha virt. eigenvalues -- 0.98330 0.98533 1.06513 1.10433 1.15139 Alpha virt. eigenvalues -- 1.15369 1.18824 1.24636 1.25029 1.36944 Alpha virt. eigenvalues -- 1.40343 1.43586 1.43822 1.46828 1.47278 Alpha virt. eigenvalues -- 1.48749 1.50459 1.58121 1.79004 1.79061 Alpha virt. eigenvalues -- 1.82835 1.86338 1.88734 1.90056 1.91146 Alpha virt. eigenvalues -- 1.96586 2.03693 2.05309 2.07266 2.13543 Alpha virt. eigenvalues -- 2.15733 2.15914 2.22151 2.27140 2.30344 Alpha virt. eigenvalues -- 2.33072 2.35482 2.40232 2.56454 2.56900 Alpha virt. eigenvalues -- 2.64945 2.71208 2.73092 2.73213 2.76690 Alpha virt. eigenvalues -- 2.86269 3.04284 3.40151 4.08111 4.10737 Alpha virt. eigenvalues -- 4.12517 4.21249 4.31972 4.38805 4.68844 Alpha virt. eigenvalues -- 8.62634 72.84149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946745 0.544233 -0.042678 -0.045458 -0.036011 0.528730 2 C 0.544233 4.661164 0.544783 -0.019960 -0.034210 -0.020419 3 C -0.042678 0.544783 4.952479 0.528535 -0.035382 -0.045364 4 C -0.045458 -0.019960 0.528535 4.863888 0.548168 -0.026426 5 C -0.036011 -0.034210 -0.035382 0.548168 4.850172 0.548651 6 C 0.528730 -0.020419 -0.045364 -0.026426 0.548651 4.855747 7 H 0.005944 -0.044913 0.354624 -0.045164 0.004813 0.000326 8 H 0.000833 0.003804 -0.040778 0.356546 -0.043012 0.004556 9 H 0.004668 0.000722 0.004672 -0.043532 0.359426 -0.041499 10 H -0.037606 0.003587 0.000874 0.004371 -0.041684 0.359120 11 H 0.357532 -0.044175 0.005659 0.000398 0.004609 -0.041665 12 C -0.058593 0.333097 -0.059247 0.006487 0.000396 0.006447 13 H -0.005495 -0.027824 0.004526 -0.000178 0.000008 0.000069 14 Br -0.000735 -0.055651 -0.000551 -0.000240 0.000060 -0.000248 15 H 0.004587 -0.028537 -0.005851 0.000060 0.000010 -0.000189 7 8 9 10 11 12 1 C 0.005944 0.000833 0.004668 -0.037606 0.357532 -0.058593 2 C -0.044913 0.003804 0.000722 0.003587 -0.044175 0.333097 3 C 0.354624 -0.040778 0.004672 0.000874 0.005659 -0.059247 4 C -0.045164 0.356546 -0.043532 0.004371 0.000398 0.006487 5 C 0.004813 -0.043012 0.359426 -0.041684 0.004609 0.000396 6 C 0.000326 0.004556 -0.041499 0.359120 -0.041665 0.006447 7 H 0.607798 -0.005677 -0.000178 0.000017 -0.000172 -0.009883 8 H -0.005677 0.603554 -0.005558 -0.000183 0.000017 -0.000190 9 H -0.000178 -0.005558 0.591482 -0.005342 -0.000174 0.000007 10 H 0.000017 -0.000183 -0.005342 0.576522 -0.005239 -0.000183 11 H -0.000172 0.000017 -0.000174 -0.005239 0.581382 -0.009323 12 C -0.009883 -0.000190 0.000007 -0.000183 -0.009323 5.223415 13 H 0.000077 0.000003 0.000000 -0.000005 0.004800 0.357680 14 Br 0.001168 0.000003 0.000000 0.000003 0.001070 0.242570 15 H 0.005074 -0.000005 0.000000 0.000003 0.000084 0.355228 13 14 15 1 C -0.005495 -0.000735 0.004587 2 C -0.027824 -0.055651 -0.028537 3 C 0.004526 -0.000551 -0.005851 4 C -0.000178 -0.000240 0.000060 5 C 0.000008 0.000060 0.000010 6 C 0.000069 -0.000248 -0.000189 7 H 0.000077 0.001168 0.005074 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.004800 0.001070 0.000084 12 C 0.357680 0.242570 0.355228 13 H 0.539073 -0.039906 -0.033477 14 Br -0.039906 35.043566 -0.041063 15 H -0.033477 -0.041063 0.555203 Mulliken atomic charges: 1 1 C -0.166697 2 C 0.184298 3 C -0.166301 4 C -0.127495 5 C -0.126016 6 C -0.127836 7 H 0.126146 8 H 0.126088 9 H 0.135306 10 H 0.145744 11 H 0.145195 12 C -0.387910 13 H 0.200649 14 Br -0.150045 15 H 0.188874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021501 2 C 0.184298 3 C -0.040156 4 C -0.001407 5 C 0.009290 6 C 0.017908 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001613 13 H 0.000000 14 Br -0.150045 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024397 2 C -0.068652 3 C -0.025196 4 C -0.017907 5 C -0.011725 6 C -0.013161 7 H 0.015632 8 H 0.007881 9 H 0.017419 10 H 0.023962 11 H 0.029282 12 C 0.514309 13 H -0.032579 14 Br -0.373010 15 H -0.041859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004885 2 C -0.068652 3 C -0.009563 4 C -0.010026 5 C 0.005695 6 C 0.010801 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.439871 13 H 0.000000 14 Br -0.373010 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.9162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0414 Y= 0.4187 Z= 1.2194 Tot= 2.4144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5745 YY= -54.6051 ZZ= -59.2255 XY= -0.4953 XZ= 3.2924 YZ= 0.0512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1062 YY= 2.8633 ZZ= -1.7571 XY= -0.4953 XZ= 3.2924 YZ= 0.0512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4650 YYY= 2.0029 ZZZ= -7.0891 XYY= 14.5687 XXY= 2.0945 XXZ= -15.8195 XZZ= 31.3607 YZZ= 0.3800 YYZ= -1.3313 XYZ= 0.1902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.9513 YYYY= -299.0836 ZZZZ= -168.1587 XXXY= -5.0349 XXXZ= 9.0390 YYYX= -3.3737 YYYZ= 0.1605 ZZZX= -19.5484 ZZZY= 0.2607 XXYY= -301.5781 XXZZ= -296.7313 YYZZ= -83.0547 XXYZ= -0.4958 YYXZ= 0.4018 ZZXY= -0.3406 N-N= 5.130222186372D+02 E-N=-7.787138933136D+03 KE= 2.824325428241D+03 Exact polarizability: 119.983 0.027 86.137 10.228 -0.061 52.609 Approx polarizability: 177.674 -0.042 148.077 17.237 -0.093 85.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199271 0.000124949 0.000052780 2 6 0.000013278 -0.000105059 -0.000006940 3 6 -0.000192178 0.000102102 -0.000041522 4 6 0.000215821 0.000173076 0.000080769 5 6 -0.000016400 -0.000070704 0.000003604 6 6 -0.000194879 0.000161109 -0.000084758 7 1 0.000155842 -0.000092115 0.000063276 8 1 -0.000132552 -0.000145540 -0.000049469 9 1 0.000000606 0.000117723 0.000005350 10 1 0.000121260 -0.000115481 0.000047870 11 1 -0.000151059 -0.000078291 -0.000056066 12 6 -0.000045625 0.000246170 -0.000055619 13 1 0.000050220 -0.000041537 -0.000052078 14 35 0.000000833 -0.000275539 -0.000024079 15 1 -0.000024437 -0.000000864 0.000116882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275539 RMS 0.000115054 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.66931006 A.U. after 9 cycles Convg = 0.9313D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88866 -61.85128 -56.37205 -56.36825 -56.36821 Alpha occ. eigenvalues -- -10.24789 -10.20930 -10.19914 -10.19912 -10.19802 Alpha occ. eigenvalues -- -10.19747 -10.19721 -8.56290 -6.51684 -6.50399 Alpha occ. eigenvalues -- -6.50394 -2.63241 -2.62888 -2.62884 -2.61859 Alpha occ. eigenvalues -- -2.61858 -0.86665 -0.80459 -0.75233 -0.74422 Alpha occ. eigenvalues -- -0.66910 -0.61417 -0.59010 -0.52021 -0.47797 Alpha occ. eigenvalues -- -0.46892 -0.42933 -0.42785 -0.41688 -0.40007 Alpha occ. eigenvalues -- -0.35903 -0.35299 -0.34969 -0.27100 -0.26787 Alpha occ. eigenvalues -- -0.25651 -0.24818 Alpha virt. eigenvalues -- -0.03705 -0.00786 0.02991 0.08348 0.10979 Alpha virt. eigenvalues -- 0.12028 0.15274 0.15564 0.16777 0.17999 Alpha virt. eigenvalues -- 0.18806 0.22301 0.28402 0.29870 0.30915 Alpha virt. eigenvalues -- 0.32144 0.33155 0.41722 0.44669 0.46683 Alpha virt. eigenvalues -- 0.47429 0.47984 0.49233 0.49919 0.52056 Alpha virt. eigenvalues -- 0.52087 0.54036 0.54805 0.56184 0.56609 Alpha virt. eigenvalues -- 0.58753 0.59487 0.59935 0.60805 0.62193 Alpha virt. eigenvalues -- 0.63390 0.64515 0.68375 0.70251 0.75837 Alpha virt. eigenvalues -- 0.80272 0.81783 0.82792 0.83622 0.83873 Alpha virt. eigenvalues -- 0.85891 0.87923 0.90878 0.93447 0.93602 Alpha virt. eigenvalues -- 0.98221 0.98482 1.06467 1.10465 1.15230 Alpha virt. eigenvalues -- 1.15245 1.18743 1.24612 1.25027 1.36860 Alpha virt. eigenvalues -- 1.40288 1.43574 1.43820 1.46767 1.47275 Alpha virt. eigenvalues -- 1.48766 1.50455 1.58153 1.78982 1.79053 Alpha virt. eigenvalues -- 1.82759 1.86205 1.88693 1.90006 1.91163 Alpha virt. eigenvalues -- 1.96579 2.03654 2.05279 2.07201 2.13533 Alpha virt. eigenvalues -- 2.15702 2.15897 2.22152 2.27092 2.30340 Alpha virt. eigenvalues -- 2.32970 2.35379 2.40172 2.56457 2.56898 Alpha virt. eigenvalues -- 2.64940 2.71211 2.73089 2.73208 2.76684 Alpha virt. eigenvalues -- 2.86224 3.04267 3.40147 4.08134 4.10728 Alpha virt. eigenvalues -- 4.12483 4.21117 4.31969 4.38782 4.68825 Alpha virt. eigenvalues -- 8.62657 72.84183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951555 0.544393 -0.042794 -0.045421 -0.035702 0.528411 2 C 0.544393 4.662643 0.544203 -0.020069 -0.034305 -0.020113 3 C -0.042794 0.544203 4.951642 0.528494 -0.035690 -0.045425 4 C -0.045421 -0.020069 0.528494 4.859141 0.548376 -0.026549 5 C -0.035702 -0.034305 -0.035690 0.548376 4.848602 0.548480 6 C 0.528411 -0.020113 -0.045425 -0.026549 0.548480 4.859129 7 H 0.005814 -0.045101 0.355990 -0.043348 0.004729 0.000357 8 H 0.000857 0.003681 -0.039286 0.358212 -0.041809 0.004446 9 H 0.004631 0.000728 0.004630 -0.042061 0.359991 -0.042059 10 H -0.039280 0.003683 0.000857 0.004446 -0.041806 0.358212 11 H 0.355938 -0.045054 0.005819 0.000357 0.004729 -0.043353 12 C -0.059369 0.333172 -0.059531 0.006500 0.000378 0.006507 13 H -0.005936 -0.028044 0.004683 -0.000186 0.000010 0.000060 14 Br -0.000610 -0.056081 -0.000641 -0.000239 0.000059 -0.000239 15 H 0.004664 -0.028018 -0.005946 0.000058 0.000010 -0.000186 7 8 9 10 11 12 1 C 0.005814 0.000857 0.004631 -0.039280 0.355938 -0.059369 2 C -0.045101 0.003681 0.000728 0.003683 -0.045054 0.333172 3 C 0.355990 -0.039286 0.004630 0.000857 0.005819 -0.059531 4 C -0.043348 0.358212 -0.042061 0.004446 0.000357 0.006500 5 C 0.004729 -0.041809 0.359991 -0.041806 0.004729 0.000378 6 C 0.000357 0.004446 -0.042059 0.358212 -0.043353 0.006507 7 H 0.597044 -0.005455 -0.000175 0.000017 -0.000173 -0.009756 8 H -0.005455 0.587101 -0.005383 -0.000182 0.000017 -0.000186 9 H -0.000175 -0.005383 0.585791 -0.005384 -0.000175 0.000007 10 H 0.000017 -0.000182 -0.005384 0.587062 -0.005454 -0.000186 11 H -0.000173 0.000017 -0.000175 -0.005454 0.597085 -0.009772 12 C -0.009756 -0.000186 0.000007 -0.000186 -0.009772 5.225466 13 H 0.000083 0.000003 0.000000 -0.000005 0.005044 0.355044 14 Br 0.001125 0.000003 0.000000 0.000003 0.001095 0.244945 15 H 0.004999 -0.000005 0.000000 0.000003 0.000082 0.355057 13 14 15 1 C -0.005936 -0.000610 0.004664 2 C -0.028044 -0.056081 -0.028018 3 C 0.004683 -0.000641 -0.005946 4 C -0.000186 -0.000239 0.000058 5 C 0.000010 0.000059 0.000010 6 C 0.000060 -0.000239 -0.000186 7 H 0.000083 0.001125 0.004999 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.005044 0.001095 0.000082 12 C 0.355044 0.244945 0.355057 13 H 0.556329 -0.040865 -0.034789 14 Br -0.040865 35.033048 -0.040933 15 H -0.034789 -0.040933 0.556442 Mulliken atomic charges: 1 1 C -0.167150 2 C 0.184282 3 C -0.167005 4 C -0.127710 5 C -0.126052 6 C -0.127678 7 H 0.133850 8 H 0.137985 9 H 0.139459 10 H 0.138016 11 H 0.133817 12 C -0.388277 13 H 0.188571 14 Br -0.140668 15 H 0.188561 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033333 2 C 0.184282 3 C -0.033155 4 C 0.010275 5 C 0.013408 6 C 0.010337 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.011145 13 H 0.000000 14 Br -0.140668 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024787 2 C -0.070860 3 C -0.024832 4 C -0.015653 5 C -0.011336 6 C -0.015614 7 H 0.021060 8 H 0.017624 9 H 0.020952 10 H 0.017649 11 H 0.020982 12 C 0.513321 13 H -0.042456 14 Br -0.363372 15 H -0.042678 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003805 2 C -0.070860 3 C -0.003772 4 C 0.001971 5 C 0.009616 6 C 0.002035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.428186 13 H 0.000000 14 Br -0.363372 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.7012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0906 Y= 0.0051 Z= 0.9669 Tot= 2.3034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1664 YY= -54.6275 ZZ= -59.3221 XY= 0.0067 XZ= 3.3385 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7944 YY= 2.7445 ZZ= -1.9501 XY= 0.0067 XZ= 3.3385 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4541 YYY= -0.0124 ZZZ= -7.7966 XYY= 14.4061 XXY= -0.0405 XXZ= -16.9946 XZZ= 31.1867 YZZ= -0.0163 YYZ= -1.6694 XYZ= 0.0365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1517.2597 YYYY= -299.1371 ZZZZ= -168.8675 XXXY= -0.0665 XXXZ= 10.4576 YYYX= -0.0162 YYYZ= -0.0086 ZZZX= -19.6823 ZZZY= 0.0041 XXYY= -300.9285 XXZZ= -295.9982 YYZZ= -83.2328 XXYZ= 0.0033 YYXZ= 0.6521 ZZXY= -0.0578 N-N= 5.130222186372D+02 E-N=-7.787127394652D+03 KE= 2.824325549685D+03 Exact polarizability: 119.975 0.002 86.166 10.248 -0.030 52.643 Approx polarizability: 177.796 -0.018 148.128 17.222 -0.055 85.817 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072831 -0.000058457 0.000161401 2 6 -0.000064187 -0.000003515 0.000216548 3 6 -0.000066795 0.000064126 0.000170950 4 6 -0.000033558 -0.000056366 0.000153796 5 6 -0.000183845 -0.000004728 0.000123113 6 6 -0.000026606 0.000062127 0.000156685 7 1 0.000066809 -0.000046966 -0.000155351 8 1 0.000056267 0.000048366 -0.000188499 9 1 0.000142083 0.000000397 -0.000149964 10 1 0.000055980 -0.000049486 -0.000185289 11 1 0.000066995 0.000045226 -0.000154026 12 6 0.000406897 -0.000001661 -0.000821155 13 1 -0.000095102 0.000103384 0.000107481 14 35 -0.000157676 0.000004245 0.000461515 15 1 -0.000094434 -0.000106693 0.000102795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821155 RMS 0.000185845 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0222186372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 513.0222186372 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -2842.67112356 A.U. after 9 cycles Convg = 0.9176D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19676035D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88887 -61.85151 -56.37224 -56.36851 -56.36847 Alpha occ. eigenvalues -- -10.24441 -10.20828 -10.19899 -10.19861 -10.19854 Alpha occ. eigenvalues -- -10.19785 -10.19774 -8.56314 -6.51694 -6.50431 Alpha occ. eigenvalues -- -6.50427 -2.63255 -2.62907 -2.62904 -2.61895 Alpha occ. eigenvalues -- -2.61894 -0.86614 -0.80356 -0.75222 -0.74429 Alpha occ. eigenvalues -- -0.66777 -0.61395 -0.58938 -0.52002 -0.47620 Alpha occ. eigenvalues -- -0.46843 -0.42911 -0.42715 -0.41447 -0.39934 Alpha occ. eigenvalues -- -0.35901 -0.35302 -0.34951 -0.27152 -0.26829 Alpha occ. eigenvalues -- -0.25647 -0.24819 Alpha virt. eigenvalues -- -0.03669 -0.00770 0.03077 0.08419 0.11318 Alpha virt. eigenvalues -- 0.12379 0.15230 0.15915 0.16748 0.18040 Alpha virt. eigenvalues -- 0.18751 0.22494 0.28324 0.29804 0.30936 Alpha virt. eigenvalues -- 0.32231 0.33242 0.41792 0.44632 0.46560 Alpha virt. eigenvalues -- 0.47401 0.47925 0.49258 0.49865 0.51989 Alpha virt. eigenvalues -- 0.52201 0.53981 0.54890 0.56220 0.56749 Alpha virt. eigenvalues -- 0.58758 0.59493 0.59779 0.60855 0.62464 Alpha virt. eigenvalues -- 0.63475 0.64446 0.68321 0.70205 0.76069 Alpha virt. eigenvalues -- 0.80486 0.82174 0.82752 0.83727 0.83796 Alpha virt. eigenvalues -- 0.85947 0.88147 0.90901 0.93345 0.93713 Alpha virt. eigenvalues -- 0.98451 0.98565 1.06561 1.10403 1.15229 Alpha virt. eigenvalues -- 1.15317 1.18907 1.24656 1.25034 1.37029 Alpha virt. eigenvalues -- 1.40397 1.43603 1.43823 1.46889 1.47285 Alpha virt. eigenvalues -- 1.48735 1.50461 1.58089 1.79029 1.79069 Alpha virt. eigenvalues -- 1.82912 1.86471 1.88771 1.90111 1.91134 Alpha virt. eigenvalues -- 1.96591 2.03732 2.05341 2.07332 2.13556 Alpha virt. eigenvalues -- 2.15769 2.15928 2.22151 2.27188 2.30350 Alpha virt. eigenvalues -- 2.33174 2.35585 2.40293 2.56454 2.56901 Alpha virt. eigenvalues -- 2.64951 2.71205 2.73098 2.73221 2.76696 Alpha virt. eigenvalues -- 2.86314 3.04301 3.40156 4.08099 4.10737 Alpha virt. eigenvalues -- 4.12553 4.21381 4.31976 4.38828 4.68864 Alpha virt. eigenvalues -- 8.62610 72.84116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947450 0.544875 -0.042566 -0.045387 -0.035706 0.528755 2 C 0.544875 4.659693 0.544684 -0.020271 -0.034125 -0.020315 3 C -0.042566 0.544684 4.947505 0.528839 -0.035697 -0.045390 4 C -0.045387 -0.020271 0.528839 4.860292 0.548412 -0.026305 5 C -0.035706 -0.034125 -0.035697 0.548412 4.851638 0.548514 6 C 0.528755 -0.020315 -0.045390 -0.026305 0.548514 4.860310 7 H 0.005780 -0.044052 0.356397 -0.043410 0.004690 0.000369 8 H 0.000851 0.003704 -0.039046 0.357643 -0.042883 0.004479 9 H 0.004710 0.000716 0.004709 -0.042972 0.358837 -0.042978 10 H -0.039053 0.003706 0.000851 0.004479 -0.042886 0.357632 11 H 0.356335 -0.044011 0.005786 0.000369 0.004691 -0.043427 12 C -0.058326 0.332920 -0.058483 0.006428 0.000414 0.006435 13 H -0.005408 -0.028336 0.004452 -0.000181 0.000008 0.000071 14 Br -0.000646 -0.055210 -0.000679 -0.000250 0.000062 -0.000250 15 H 0.004433 -0.028299 -0.005415 0.000069 0.000008 -0.000181 7 8 9 10 11 12 1 C 0.005780 0.000851 0.004710 -0.039053 0.356335 -0.058326 2 C -0.044052 0.003704 0.000716 0.003706 -0.044011 0.332920 3 C 0.356397 -0.039046 0.004709 0.000851 0.005786 -0.058483 4 C -0.043410 0.357643 -0.042972 0.004479 0.000369 0.006428 5 C 0.004690 -0.042883 0.358837 -0.042886 0.004691 0.000414 6 C 0.000369 0.004479 -0.042978 0.357632 -0.043427 0.006435 7 H 0.591732 -0.005452 -0.000177 0.000017 -0.000171 -0.009426 8 H -0.005452 0.592576 -0.005512 -0.000184 0.000017 -0.000187 9 H -0.000177 -0.005512 0.597186 -0.005514 -0.000177 0.000007 10 H 0.000017 -0.000184 -0.005514 0.592649 -0.005453 -0.000187 11 H -0.000171 0.000017 -0.000177 -0.005453 0.591878 -0.009443 12 C -0.009426 -0.000187 0.000007 -0.000187 -0.009443 5.221631 13 H 0.000079 0.000003 0.000000 -0.000005 0.004872 0.357811 14 Br 0.001141 0.000003 0.000000 0.000003 0.001111 0.240134 15 H 0.004827 -0.000005 0.000000 0.000003 0.000079 0.357847 13 14 15 1 C -0.005408 -0.000646 0.004433 2 C -0.028336 -0.055210 -0.028299 3 C 0.004452 -0.000679 -0.005415 4 C -0.000181 -0.000250 0.000069 5 C 0.000008 0.000062 0.000008 6 C 0.000071 -0.000250 -0.000181 7 H 0.000079 0.001141 0.004827 8 H 0.000003 0.000003 -0.000005 9 H 0.000000 0.000000 0.000000 10 H -0.000005 0.000003 0.000003 11 H 0.004872 0.001111 0.000079 12 C 0.357811 0.240134 0.357847 13 H 0.538065 -0.040051 -0.032211 14 Br -0.040051 35.054068 -0.040105 15 H -0.032211 -0.040105 0.538003 Mulliken atomic charges: 1 1 C -0.166098 2 C 0.184321 3 C -0.165946 4 C -0.127755 5 C -0.125975 6 C -0.127719 7 H 0.137654 8 H 0.133995 9 H 0.131166 10 H 0.133944 11 H 0.137545 12 C -0.387577 13 H 0.200830 14 Br -0.159331 15 H 0.200946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028553 2 C 0.184321 3 C -0.028292 4 C 0.006240 5 C 0.005191 6 C 0.006225 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.014199 13 H 0.000000 14 Br -0.159331 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024796 2 C -0.066467 3 C -0.024831 4 C -0.015550 5 C -0.012065 6 C -0.015529 7 H 0.024003 8 H 0.014327 9 H 0.013897 10 H 0.014286 11 H 0.023871 12 C 0.515331 13 H -0.031885 14 Br -0.382591 15 H -0.031999 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000925 2 C -0.066467 3 C -0.000828 4 C -0.001223 5 C 0.001832 6 C -0.001244 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.451447 13 H 0.000000 14 Br -0.382591 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1734.1267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9924 Y= 0.0049 Z= 1.4722 Tot= 2.4773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9806 YY= -54.5782 ZZ= -59.1296 XY= 0.0083 XZ= 3.2451 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4178 YY= 2.9846 ZZ= -1.5668 XY= 0.0083 XZ= 3.2451 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4700 YYY= -0.0142 ZZZ= -6.3807 XYY= 14.7183 XXY= -0.0426 XXZ= -14.6417 XZZ= 31.5342 YZZ= -0.0170 YYZ= -0.9924 XYZ= 0.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1530.6112 YYYY= -298.9719 ZZZZ= -167.4522 XXXY= -0.0553 XXXZ= 7.6100 YYYX= -0.0072 YYYZ= -0.0059 ZZZX= -19.4173 ZZZY= 0.0035 XXYY= -302.1869 XXZZ= -297.4677 YYZZ= -82.8768 XXYZ= 0.0038 YYXZ= 0.1463 ZZXY= -0.0549 N-N= 5.130222186372D+02 E-N=-7.787150728590D+03 KE= 2.824325280833D+03 Exact polarizability: 119.993 0.002 86.103 10.208 -0.030 52.574 Approx polarizability: 177.558 -0.018 148.013 17.253 -0.054 85.716 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066252 0.000084880 -0.000157374 2 6 0.000086046 -0.000005186 -0.000225606 3 6 0.000073571 -0.000080881 -0.000146777 4 6 0.000052855 0.000067864 -0.000162127 5 6 0.000157456 -0.000004585 -0.000121268 6 6 0.000061874 -0.000064528 -0.000157722 7 1 -0.000070155 0.000055059 0.000159018 8 1 -0.000057987 -0.000050790 0.000184348 9 1 -0.000143143 0.000000153 0.000155143 10 1 -0.000059569 0.000051937 0.000186766 11 1 -0.000068637 -0.000055237 0.000161227 12 6 -0.000502100 0.000003369 0.000717230 13 1 0.000120663 -0.000148626 -0.000025099 14 35 0.000161957 0.000002306 -0.000533896 15 1 0.000120919 0.000144265 -0.000033864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717230 RMS 0.000187293 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1064542739D-03 Isotropic polarizability= 86.25 Bohr**3. 1 2 3 1 0.120007D+03 2 0.228145D-02 0.861356D+02 3 0.102285D+02 -0.298690D-01 0.526084D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2702006226D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 5.4333557685D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7992067772D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.212311D+03 K= 2 block: 1 2 1 0.920123D-01 2 -0.131770D+02 0.245346D+00 K= 3 block: 1 2 3 1 -0.469460D+01 2 0.304276D-01 0.166806D+02 3 0.106254D+02 -0.104986D+00 0.182467D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0189 -0.0189 -0.0164 7.7061 10.7985 17.3214 Low frequencies --- 27.5264 91.5009 232.6635 Diagonal vibrational polarizability: 11.1087686 20.3083437 3.9825563 Diagonal vibrational hyperpolarizability: -488.2629936 6.4308525 -0.6578640 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 24.6737 91.4949 232.6633 Red. masses -- 3.9035 7.0998 5.6166 Frc consts -- 0.0014 0.0350 0.1791 IR Inten -- 0.4477 1.0936 2.5015 Raman Activ -- 7.5539 8.2509 4.7829 Depolar (P) -- 0.7500 0.6923 0.1851 Depolar (U) -- 0.8571 0.8182 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.08 -0.12 0.10 0.00 0.14 -0.18 -0.01 0.23 2 6 0.00 -0.13 0.00 0.06 0.00 0.23 -0.13 0.00 0.18 3 6 -0.14 -0.08 0.12 0.10 0.00 0.14 -0.18 0.01 0.23 4 6 -0.14 0.01 0.12 0.19 0.00 -0.08 -0.09 0.01 -0.01 5 6 0.00 0.06 0.00 0.25 0.00 -0.21 -0.01 0.00 -0.25 6 6 0.14 0.01 -0.12 0.19 0.00 -0.08 -0.09 -0.01 -0.01 7 1 -0.25 -0.12 0.22 0.08 0.00 0.21 -0.24 0.00 0.33 8 1 -0.25 0.05 0.21 0.23 0.00 -0.17 -0.06 0.00 -0.07 9 1 0.00 0.14 0.00 0.33 0.00 -0.41 0.11 0.00 -0.55 10 1 0.25 0.05 -0.21 0.23 0.00 -0.17 -0.06 0.00 -0.07 11 1 0.25 -0.12 -0.21 0.08 0.00 0.21 -0.24 0.00 0.33 12 6 0.00 -0.23 0.00 0.07 0.00 0.17 -0.03 0.00 -0.01 13 1 0.00 -0.34 0.17 0.13 0.01 0.15 0.05 0.00 -0.05 14 35 0.00 0.08 0.00 -0.16 0.00 -0.05 0.11 0.00 -0.05 15 1 0.00 -0.34 -0.17 0.13 0.00 0.15 0.05 0.00 -0.04 4 5 6 A A A Frequencies -- 331.3532 412.8971 459.0734 Red. masses -- 2.2064 2.9619 4.2541 Frc consts -- 0.1427 0.2975 0.5282 IR Inten -- 0.7089 0.0080 3.6932 Raman Activ -- 0.0517 0.0247 19.8741 Depolar (P) -- 0.7450 0.7494 0.2141 Depolar (U) -- 0.8539 0.8567 0.3527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.03 0.08 0.00 -0.19 -0.01 -0.03 -0.07 2 6 0.00 0.14 0.00 0.00 0.00 0.00 -0.08 0.00 0.29 3 6 0.05 0.12 0.02 -0.08 0.00 0.19 -0.01 0.03 -0.07 4 6 0.07 -0.01 0.03 0.08 0.00 -0.20 0.01 0.02 -0.14 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 -0.16 0.00 0.17 6 6 -0.07 -0.01 -0.03 -0.08 0.00 0.20 0.01 -0.02 -0.14 7 1 0.13 0.17 0.06 -0.17 0.00 0.43 0.04 0.00 -0.30 8 1 0.14 -0.06 0.06 0.16 0.00 -0.42 0.12 0.00 -0.35 9 1 0.00 -0.13 0.00 0.00 0.00 0.00 -0.23 0.00 0.34 10 1 -0.14 -0.06 -0.06 -0.16 0.00 0.42 0.12 -0.01 -0.35 11 1 -0.13 0.17 -0.06 0.17 0.00 -0.43 0.04 0.00 -0.30 12 6 0.00 -0.19 0.00 0.00 0.00 0.00 -0.03 0.00 0.27 13 1 0.19 -0.46 0.34 0.01 0.00 -0.01 0.08 0.02 0.21 14 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.04 15 1 -0.19 -0.46 -0.34 -0.01 0.00 0.01 0.08 -0.01 0.21 7 8 9 A A A Frequencies -- 553.7881 605.8099 635.4459 Red. masses -- 5.9305 3.8950 6.2821 Frc consts -- 1.0716 0.8422 1.4946 IR Inten -- 26.6136 47.8735 0.0427 Raman Activ -- 15.7096 48.7176 4.9399 Depolar (P) -- 0.3344 0.2497 0.7500 Depolar (U) -- 0.5012 0.3996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.03 -0.03 0.01 0.08 -0.22 -0.20 -0.09 2 6 0.26 0.00 0.01 -0.07 0.00 0.13 0.00 -0.13 0.00 3 6 -0.02 0.15 -0.03 -0.03 0.00 0.08 0.22 -0.20 0.09 4 6 -0.10 0.14 0.01 0.04 -0.01 -0.10 0.24 0.24 0.09 5 6 -0.26 0.00 -0.17 -0.04 0.00 0.14 0.00 0.14 0.00 6 6 -0.10 -0.14 0.01 0.04 0.01 -0.10 -0.24 0.24 -0.09 7 1 -0.24 0.03 -0.04 0.09 0.00 -0.17 0.09 -0.28 0.05 8 1 0.04 0.04 0.16 0.16 0.00 -0.42 0.11 0.32 0.04 9 1 -0.25 0.00 -0.19 -0.02 0.00 0.09 0.00 -0.29 0.00 10 1 0.04 -0.04 0.16 0.16 0.00 -0.42 -0.11 0.32 -0.05 11 1 -0.24 -0.03 -0.04 0.08 0.00 -0.17 -0.09 -0.28 -0.04 12 6 0.40 0.00 0.05 0.16 0.00 -0.37 0.00 -0.04 0.00 13 1 0.36 -0.01 0.09 0.18 -0.04 -0.31 -0.01 -0.09 0.08 14 35 -0.03 0.00 0.02 -0.02 0.00 0.04 0.00 0.00 0.00 15 1 0.36 0.01 0.09 0.17 0.04 -0.31 0.01 -0.09 -0.08 10 11 12 A A A Frequencies -- 708.1916 778.9009 825.6129 Red. masses -- 1.8109 1.9411 4.4696 Frc consts -- 0.5351 0.6938 1.7950 IR Inten -- 27.9926 14.1766 7.8548 Raman Activ -- 0.9301 2.1446 11.2289 Depolar (P) -- 0.5780 0.4897 0.6304 Depolar (U) -- 0.7326 0.6575 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.07 0.02 0.03 -0.09 0.08 -0.16 0.00 2 6 -0.05 0.00 0.11 -0.09 0.00 0.18 -0.03 0.00 0.12 3 6 0.03 -0.01 -0.07 0.02 -0.03 -0.09 0.08 0.16 0.00 4 6 -0.06 -0.01 0.13 -0.02 -0.04 -0.01 0.12 0.21 0.05 5 6 0.04 0.00 -0.07 0.08 0.00 -0.09 -0.11 0.00 -0.11 6 6 -0.06 0.01 0.13 -0.02 0.04 -0.01 0.12 -0.21 0.05 7 1 0.20 0.00 -0.48 -0.03 -0.02 0.10 0.04 0.14 -0.06 8 1 0.06 0.00 -0.18 -0.27 -0.01 0.47 0.27 0.07 0.32 9 1 0.22 0.00 -0.52 -0.16 0.00 0.49 -0.22 0.00 0.17 10 1 0.06 0.00 -0.18 -0.27 0.01 0.47 0.27 -0.07 0.32 11 1 0.20 0.00 -0.48 -0.03 0.03 0.10 0.04 -0.14 -0.06 12 6 0.01 0.00 -0.02 0.07 0.00 -0.06 -0.27 0.00 -0.15 13 1 0.03 -0.01 -0.02 0.14 -0.01 -0.06 -0.26 0.00 -0.17 14 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.03 0.01 -0.02 0.14 0.01 -0.06 -0.26 -0.01 -0.17 13 14 15 A A A Frequencies -- 854.6102 877.5006 925.5629 Red. masses -- 1.2563 1.4729 1.3972 Frc consts -- 0.5406 0.6682 0.7052 IR Inten -- 0.0253 0.5050 0.9391 Raman Activ -- 4.0266 2.9800 2.0742 Depolar (P) -- 0.7500 0.7500 0.6962 Depolar (U) -- 0.8571 0.8571 0.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.08 -0.01 0.05 0.01 0.04 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.06 3 6 -0.03 0.01 0.08 0.01 0.05 -0.01 0.04 0.00 -0.09 4 6 -0.02 0.00 0.06 0.03 0.02 0.00 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.09 6 6 0.02 0.00 -0.06 -0.03 0.02 0.00 0.00 -0.01 0.01 7 1 0.20 0.01 -0.48 -0.01 0.06 0.08 -0.22 0.00 0.52 8 1 0.18 0.00 -0.42 0.03 -0.01 0.11 0.04 0.01 -0.06 9 1 0.00 -0.01 0.00 0.00 -0.07 0.00 0.21 0.00 -0.52 10 1 -0.18 0.00 0.42 -0.03 -0.01 -0.12 0.04 -0.01 -0.06 11 1 -0.20 0.01 0.48 0.01 0.06 -0.08 -0.22 0.01 0.52 12 6 0.00 -0.03 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.03 13 1 0.00 0.03 -0.09 -0.02 0.22 -0.63 0.04 0.00 -0.04 14 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.09 0.02 0.23 0.63 0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 964.9902 996.0899 1018.6214 Red. masses -- 1.3534 1.2562 6.2279 Frc consts -- 0.7425 0.7344 3.8073 IR Inten -- 0.0189 0.0058 0.6160 Raman Activ -- 0.0439 0.5665 25.4761 Depolar (P) -- 0.7498 0.3476 0.1091 Depolar (U) -- 0.8570 0.5159 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 0.01 0.00 -0.03 0.17 0.36 0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 3 6 0.03 0.00 -0.08 0.01 0.00 -0.03 0.17 -0.36 0.07 4 6 -0.03 0.00 0.09 -0.03 0.00 0.07 0.02 0.07 0.01 5 6 0.00 0.00 0.00 0.04 0.00 -0.09 -0.35 0.00 -0.15 6 6 0.03 0.00 -0.09 -0.03 0.00 0.07 0.02 -0.07 0.01 7 1 -0.18 0.00 0.42 -0.10 0.00 0.22 0.13 -0.40 0.06 8 1 0.20 0.00 -0.48 0.19 0.00 -0.47 0.00 0.07 -0.04 9 1 0.00 -0.01 0.00 -0.21 0.00 0.55 -0.37 0.00 -0.11 10 1 -0.20 0.00 0.48 0.19 0.00 -0.47 0.00 -0.07 -0.04 11 1 0.18 0.00 -0.42 -0.10 0.00 0.22 0.13 0.40 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.04 -0.01 -0.02 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.02 0.01 0.00 -0.01 0.04 0.01 -0.01 19 20 21 A A A Frequencies -- 1057.9897 1102.3708 1154.0129 Red. masses -- 2.2138 1.4772 1.1296 Frc consts -- 1.4600 1.0577 0.8863 IR Inten -- 0.8506 4.8511 0.0285 Raman Activ -- 14.7435 0.9520 4.3375 Depolar (P) -- 0.1122 0.7498 0.7500 Depolar (U) -- 0.2018 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.02 0.08 0.06 0.03 -0.05 0.02 -0.02 2 6 -0.02 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.03 0.00 3 6 -0.05 -0.06 -0.02 -0.08 0.06 -0.03 0.05 0.02 0.02 4 6 0.02 0.19 0.01 0.05 0.05 0.02 -0.02 -0.01 -0.01 5 6 0.14 0.00 0.06 0.00 -0.08 0.00 0.00 0.02 0.00 6 6 0.02 -0.19 0.01 -0.05 0.05 -0.02 0.02 -0.01 0.01 7 1 -0.32 -0.23 -0.15 -0.31 -0.08 -0.14 0.27 0.16 0.11 8 1 -0.29 0.39 -0.11 0.24 -0.06 0.10 -0.08 0.02 -0.03 9 1 0.16 0.00 0.06 0.00 -0.46 0.00 0.00 0.23 0.00 10 1 -0.29 -0.39 -0.11 -0.24 -0.06 -0.10 0.08 0.02 0.03 11 1 -0.32 0.23 -0.15 0.31 -0.08 0.14 -0.27 0.16 -0.11 12 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 13 1 0.04 0.00 0.01 -0.40 0.02 0.15 -0.58 0.05 0.11 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.00 0.01 0.40 0.02 -0.15 0.58 0.05 -0.11 22 23 24 A A A Frequencies -- 1194.4543 1213.8479 1239.5843 Red. masses -- 1.1008 1.1328 1.7331 Frc consts -- 0.9253 0.9834 1.5690 IR Inten -- 0.0004 1.8106 8.8772 Raman Activ -- 6.9230 8.5011 16.7447 Depolar (P) -- 0.7500 0.2928 0.0984 Depolar (U) -- 0.8571 0.4530 0.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.03 0.02 0.03 0.00 0.01 2 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.19 0.00 0.11 3 6 0.00 -0.01 0.00 0.04 0.03 0.02 0.03 0.00 0.01 4 6 0.04 -0.02 0.01 -0.04 0.03 -0.01 -0.04 -0.04 -0.02 5 6 0.00 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 -0.02 -0.01 -0.04 -0.03 -0.01 -0.04 0.04 -0.02 7 1 -0.12 -0.08 -0.05 0.41 0.26 0.18 -0.20 -0.16 -0.06 8 1 0.39 -0.24 0.16 -0.38 0.24 -0.16 -0.19 0.04 -0.07 9 1 0.00 0.68 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.39 -0.25 -0.16 -0.38 -0.24 -0.15 -0.19 -0.04 -0.07 11 1 0.12 -0.08 0.05 0.41 -0.26 0.18 -0.20 0.16 -0.06 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.08 13 1 -0.03 0.00 0.00 -0.05 -0.01 0.05 -0.57 -0.01 0.16 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.00 -0.05 0.01 0.05 -0.57 0.02 0.16 25 26 27 A A A Frequencies -- 1254.2750 1361.0976 1369.4731 Red. masses -- 1.7103 4.7432 1.3738 Frc consts -- 1.5852 5.1772 1.5180 IR Inten -- 67.0002 0.0332 1.0915 Raman Activ -- 136.7833 2.6157 1.1147 Depolar (P) -- 0.3793 0.7500 0.7500 Depolar (U) -- 0.5500 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.16 -0.10 0.06 -0.09 0.03 -0.03 2 6 0.16 0.00 0.04 0.00 0.31 0.00 0.00 0.06 0.00 3 6 0.03 0.01 0.01 -0.16 -0.10 -0.06 0.09 0.04 0.03 4 6 -0.04 -0.03 -0.02 0.19 -0.13 0.08 -0.01 -0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 6 6 -0.04 0.03 -0.02 -0.19 -0.13 -0.08 0.01 -0.01 0.00 7 1 -0.07 -0.06 -0.05 -0.10 -0.07 -0.04 -0.43 -0.29 -0.18 8 1 -0.19 0.06 -0.08 -0.34 0.19 -0.14 -0.27 0.15 -0.11 9 1 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 10 1 -0.19 -0.06 -0.08 0.34 0.19 0.14 0.27 0.15 0.11 11 1 -0.07 0.06 -0.05 0.10 -0.07 0.04 0.43 -0.29 0.18 12 6 -0.17 0.00 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.48 0.09 -0.41 -0.37 0.06 -0.02 -0.11 0.02 -0.01 14 35 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.48 -0.09 -0.41 0.36 0.06 0.02 0.11 0.02 0.01 28 29 30 A A A Frequencies -- 1503.8333 1513.7372 1546.8643 Red. masses -- 2.2343 1.1247 2.2480 Frc consts -- 2.9770 1.5184 3.1692 IR Inten -- 7.7161 1.6186 3.5228 Raman Activ -- 1.3165 9.7605 6.4435 Depolar (P) -- 0.7500 0.6618 0.3266 Depolar (U) -- 0.8571 0.7965 0.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.04 -0.01 0.01 0.00 -0.06 0.10 -0.03 2 6 0.00 0.17 0.00 -0.02 0.00 0.00 0.14 0.00 0.06 3 6 0.09 -0.06 0.04 -0.01 -0.01 0.00 -0.06 -0.10 -0.03 4 6 -0.13 -0.01 -0.05 0.00 0.00 0.00 -0.11 0.11 -0.04 5 6 0.00 0.13 0.00 0.00 0.00 0.00 0.10 0.00 0.04 6 6 0.13 -0.01 0.05 0.00 0.00 0.00 -0.11 -0.11 -0.04 7 1 -0.13 -0.21 -0.05 0.03 0.02 0.02 0.39 0.17 0.16 8 1 0.26 -0.27 0.11 0.02 0.00 0.01 0.41 -0.20 0.16 9 1 0.00 -0.63 0.00 0.00 0.00 0.00 0.12 0.00 0.05 10 1 -0.26 -0.27 -0.11 0.01 0.00 0.01 0.41 0.20 0.16 11 1 0.13 -0.21 0.05 0.04 -0.02 0.02 0.39 -0.16 0.16 12 6 0.00 -0.04 0.00 0.07 0.00 0.07 -0.03 0.00 -0.02 13 1 -0.15 0.02 -0.03 -0.29 0.42 -0.48 -0.02 -0.02 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.03 0.03 -0.29 -0.43 -0.47 -0.02 0.02 0.01 31 32 33 A A A Frequencies -- 1644.8523 1664.3178 3130.3285 Red. masses -- 5.4869 5.5399 1.0574 Frc consts -- 8.7464 9.0412 6.1045 IR Inten -- 0.3812 0.1972 10.4421 Raman Activ -- 4.8699 99.4281 82.9912 Depolar (P) -- 0.7500 0.4906 0.0738 Depolar (U) -- 0.8571 0.6583 0.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.19 -0.04 0.27 -0.09 0.11 0.00 0.00 0.00 2 6 0.00 -0.30 0.00 -0.20 0.00 -0.08 0.00 0.00 0.00 3 6 0.09 0.19 0.04 0.27 0.09 0.11 0.00 0.00 0.00 4 6 0.06 -0.20 0.03 -0.25 0.07 -0.10 0.00 0.00 0.00 5 6 0.00 0.36 0.00 0.13 0.00 0.05 0.00 0.00 0.00 6 6 -0.06 -0.20 -0.02 -0.25 -0.07 -0.10 0.00 0.00 0.00 7 1 -0.27 -0.03 -0.11 -0.29 -0.27 -0.12 -0.01 0.02 -0.01 8 1 -0.22 -0.05 -0.09 0.22 -0.23 0.09 0.00 0.00 0.00 9 1 0.00 -0.50 0.00 0.14 0.00 0.06 0.00 0.00 0.00 10 1 0.23 -0.05 0.09 0.22 0.24 0.09 0.00 0.00 0.00 11 1 0.27 -0.03 0.11 -0.29 0.27 -0.12 -0.01 -0.02 -0.01 12 6 0.00 0.03 0.00 0.02 0.00 0.02 -0.03 0.00 -0.06 13 1 0.14 -0.03 0.03 0.02 0.02 -0.02 0.15 0.59 0.35 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 -0.03 -0.03 0.02 -0.02 -0.02 0.15 -0.59 0.36 34 35 36 A A A Frequencies -- 3181.3770 3183.8367 3193.4970 Red. masses -- 1.0855 1.0882 1.0906 Frc consts -- 6.4733 6.4992 6.5529 IR Inten -- 4.5747 1.4790 9.0395 Raman Activ -- 8.9278 78.2319 113.8309 Depolar (P) -- 0.2593 0.7500 0.6043 Depolar (U) -- 0.4118 0.8571 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.02 0.05 0.01 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 0.01 -0.02 0.05 -0.01 -0.02 0.04 -0.01 4 6 0.02 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 6 6 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 7 1 -0.22 0.42 -0.09 0.29 -0.54 0.11 0.22 -0.41 0.09 8 1 -0.20 -0.37 -0.08 0.15 0.28 0.06 -0.11 -0.20 -0.04 9 1 0.36 0.00 0.14 0.00 0.00 0.00 0.62 0.00 0.25 10 1 -0.20 0.38 -0.08 -0.14 0.27 -0.06 -0.11 0.20 -0.04 11 1 -0.23 -0.43 -0.09 -0.29 -0.54 -0.11 0.22 0.40 0.08 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.02 0.06 0.04 0.01 0.01 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.02 0.06 -0.04 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 3197.3124 3202.7154 3212.8849 Red. masses -- 1.1120 1.0944 1.0980 Frc consts -- 6.6980 6.6140 6.6779 IR Inten -- 1.2191 35.6134 17.9477 Raman Activ -- 68.5063 28.4196 285.1119 Depolar (P) -- 0.7500 0.7500 0.1060 Depolar (U) -- 0.8571 0.8571 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.01 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.00 4 6 0.00 -0.01 0.00 0.03 0.05 0.01 -0.02 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 6 6 0.00 -0.01 0.00 -0.03 0.05 -0.01 -0.02 0.04 -0.01 7 1 0.01 -0.03 0.00 0.15 -0.28 0.06 -0.09 0.17 -0.04 8 1 0.05 0.09 0.02 -0.29 -0.54 -0.11 0.23 0.44 0.09 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.59 0.00 0.23 10 1 -0.05 0.09 -0.02 0.29 -0.54 0.12 0.23 -0.44 0.09 11 1 -0.02 -0.03 0.00 -0.15 -0.28 -0.06 -0.09 -0.17 -0.04 12 6 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.15 -0.57 -0.36 -0.02 -0.06 -0.04 0.00 -0.01 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 -0.57 0.37 0.02 -0.06 0.04 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 169.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 464.796752780.909652960.95075 X 0.99980 0.00007 0.01981 Y -0.00007 1.00000 -0.00016 Z -0.01981 0.00015 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18635 0.03115 0.02925 Rotational constants (GHZ): 3.88286 0.64898 0.60951 Zero-point vibrational energy 313540.9 (Joules/Mol) 74.93807 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.50 131.64 334.75 476.74 594.07 (Kelvin) 660.50 796.78 871.62 914.26 1018.93 1120.66 1187.87 1229.59 1262.53 1331.68 1388.40 1433.15 1465.57 1522.21 1586.06 1660.37 1718.55 1746.45 1783.48 1804.62 1958.31 1970.36 2163.68 2177.93 2225.59 2366.57 2394.58 4503.84 4577.29 4580.83 4594.72 4600.21 4607.99 4622.62 Zero-point correction= 0.119421 (Hartree/Particle) Thermal correction to Energy= 0.126548 Thermal correction to Enthalpy= 0.127493 Thermal correction to Gibbs Free Energy= 0.085252 Sum of electronic and zero-point Energies= -2842.550701 Sum of electronic and thermal Energies= -2842.543574 Sum of electronic and thermal Enthalpies= -2842.542630 Sum of electronic and thermal Free Energies= -2842.584871 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.410 26.149 88.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.299 Rotational 0.889 2.981 29.727 Vibrational 77.633 20.187 17.877 Vibration 1 0.593 1.985 6.217 Vibration 2 0.602 1.955 3.628 Vibration 3 0.653 1.791 1.858 Vibration 4 0.714 1.613 1.253 Vibration 5 0.777 1.442 0.916 Vibration 6 0.817 1.341 0.769 Vibration 7 0.909 1.131 0.536 Vibration 8 0.964 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.612295D-39 -39.213039 -90.291360 Total V=0 0.521055D+16 15.716884 36.189462 Vib (Bot) 0.100380D-52 -52.998352 -122.033215 Vib (Bot) 1 0.839367D+01 0.923952 2.127478 Vib (Bot) 2 0.224659D+01 0.351523 0.809412 Vib (Bot) 3 0.845547D+00 -0.072862 -0.167771 Vib (Bot) 4 0.563419D+00 -0.249169 -0.573732 Vib (Bot) 5 0.427559D+00 -0.369004 -0.849663 Vib (Bot) 6 0.370787D+00 -0.430876 -0.992128 Vib (Bot) 7 0.282349D+00 -0.549214 -1.264613 Vib (Bot) 8 0.245006D+00 -0.610824 -1.406474 Vib (V=0) 0.854223D+02 1.931571 4.447607 Vib (V=0) 1 0.890855D+01 0.949807 2.187011 Vib (V=0) 2 0.280155D+01 0.447399 1.030174 Vib (V=0) 3 0.148232D+01 0.170942 0.393608 Vib (V=0) 4 0.125329D+01 0.098050 0.225769 Vib (V=0) 5 0.115788D+01 0.063664 0.146591 Vib (V=0) 6 0.112248D+01 0.050179 0.115542 Vib (V=0) 7 0.107421D+01 0.031090 0.071588 Vib (V=0) 8 0.105680D+01 0.023993 0.055247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871015D+08 7.940026 18.282584 Rotational 0.700305D+06 5.845287 13.459271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012102 -0.000004292 -0.000000749 2 6 0.000007814 -0.000004786 0.000010915 3 6 0.000010554 -0.000002614 -0.000007519 4 6 -0.000001639 -0.000009708 0.000005523 5 6 -0.000001858 0.000012423 -0.000009626 6 6 0.000009734 -0.000013215 0.000005120 7 1 -0.000005199 -0.000000982 -0.000001447 8 1 -0.000000110 0.000000698 0.000000671 9 1 0.000001662 -0.000003394 -0.000004600 10 1 -0.000000447 0.000000256 -0.000002311 11 1 0.000004975 0.000003252 -0.000002773 12 6 -0.000031290 0.000051985 0.000033029 13 1 0.000035065 -0.000006292 -0.000026652 14 35 -0.000007619 0.000006484 0.000020591 15 1 -0.000009541 -0.000029816 -0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051985 RMS 0.000014903 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) -0.000004( 16) -0.000001( 31) 2 C 0.000008( 2) -0.000005( 17) 0.000011( 32) 3 C 0.000011( 3) -0.000003( 18) -0.000008( 33) 4 C -0.000002( 4) -0.000010( 19) 0.000006( 34) 5 C -0.000002( 5) 0.000012( 20) -0.000010( 35) 6 C 0.000010( 6) -0.000013( 21) 0.000005( 36) 7 H -0.000005( 7) -0.000001( 22) -0.000001( 37) 8 H 0.000000( 8) 0.000001( 23) 0.000001( 38) 9 H 0.000002( 9) -0.000003( 24) -0.000005( 39) 10 H 0.000000( 10) 0.000000( 25) -0.000002( 40) 11 H 0.000005( 11) 0.000003( 26) -0.000003( 41) 12 C -0.000031( 12) 0.000052( 27) 0.000033( 42) 13 H 0.000035( 13) -0.000006( 28) -0.000027( 43) 14 Br -0.000008( 14) 0.000006( 29) 0.000021( 44) 15 H -0.000010( 15) -0.000030( 30) -0.000020( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000051985 RMS 0.000014903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00017 0.00347 0.01002 0.01472 0.01533 Eigenvalues --- 0.02891 0.03244 0.04395 0.05228 0.05332 Eigenvalues --- 0.05453 0.05988 0.06953 0.07912 0.08178 Eigenvalues --- 0.08542 0.10332 0.11176 0.12606 0.16016 Eigenvalues --- 0.18510 0.18664 0.20185 0.23164 0.24660 Eigenvalues --- 0.28928 0.38490 0.40821 0.57089 0.68332 Eigenvalues --- 0.74327 0.81622 0.88419 0.92185 1.00590 Eigenvalues --- 1.09625 1.12315 1.28040 1.28497 Angle between quadratic step and forces= 86.45 degrees. Linear search not attempted -- first point. TrRot= -0.002701 -0.001442 0.000090 0.482119 -0.000628 -0.482571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.00774 -0.00001 0.00000 0.00218 0.00056 -3.00719 Y1 0.62461 0.00000 0.00000 -0.00040 -0.00007 0.62455 Z1 -1.43699 0.00000 0.00000 0.00332 0.00192 -1.43507 X2 -0.35923 0.00001 0.00000 0.00224 0.00061 -0.35862 Y2 0.60823 0.00000 0.00000 0.00125 0.00039 0.60863 Z2 -1.43578 0.00001 0.00000 -0.00012 -0.00006 -1.43584 X3 0.93846 0.00001 0.00000 0.00085 0.00027 0.93873 Y3 2.91719 0.00000 0.00000 0.00196 0.00052 2.91771 Z3 -1.43871 -0.00001 0.00000 -0.00346 -0.00200 -1.44071 X4 -0.38331 0.00000 0.00000 -0.00059 -0.00013 -0.38344 Y4 5.19556 -0.00001 0.00000 0.00119 0.00035 5.19591 Z4 -1.45254 0.00001 0.00000 -0.00325 -0.00185 -1.45439 X5 -3.02255 0.00000 0.00000 -0.00054 -0.00008 -3.02263 Y5 5.19267 0.00001 0.00000 -0.00040 -0.00006 5.19262 Z5 -1.45882 -0.00001 0.00000 0.00013 0.00005 -1.45877 X6 -4.33231 0.00001 0.00000 0.00085 0.00026 -4.33204 Y6 2.90146 -0.00001 0.00000 -0.00127 -0.00033 2.90113 Z6 -1.45076 0.00001 0.00000 0.00351 0.00204 -1.44872 X7 2.99339 -0.00001 0.00000 0.00085 0.00027 2.99366 Y7 2.92202 0.00000 0.00000 0.00325 0.00087 2.92288 Z7 -1.42401 0.00000 0.00000 -0.00640 -0.00379 -1.42780 X8 0.64514 0.00000 0.00000 -0.00167 -0.00040 0.64473 Y8 6.97281 0.00000 0.00000 0.00181 0.00050 6.97331 Z8 -1.46071 0.00000 0.00000 -0.00580 -0.00332 -1.46403 X9 -4.05401 0.00000 0.00000 -0.00165 -0.00039 -4.05440 Y9 6.96818 0.00000 0.00000 -0.00106 -0.00025 6.96793 Z9 -1.47220 0.00000 0.00000 0.00015 0.00002 -1.47218 X10 -6.38564 0.00000 0.00000 0.00085 0.00026 -6.38538 Y10 2.88835 0.00000 0.00000 -0.00247 -0.00060 2.88775 Z10 -1.45742 0.00000 0.00000 0.00616 0.00354 -1.45388 X11 -4.02992 0.00000 0.00000 0.00340 0.00096 -4.02895 Y11 -1.15806 0.00000 0.00000 -0.00105 -0.00026 -1.15832 Z11 -1.42115 0.00000 0.00000 0.00602 0.00353 -1.41761 X12 1.05783 -0.00003 0.00000 0.00363 0.00091 1.05874 Y12 -1.83101 0.00005 0.00000 0.00217 0.00067 -1.83034 Z12 -1.44448 0.00003 0.00000 -0.00009 0.00006 -1.44442 X13 -0.00179 0.00004 0.00000 0.00749 0.00455 0.00276 Y13 -3.37267 -0.00001 0.00000 0.00273 0.00196 -3.37071 Z13 -2.30156 -0.00003 0.00000 -0.00592 -0.00681 -2.30837 X14 1.78769 -0.00001 0.00000 -0.00613 -0.01137 1.77632 Y14 -3.06273 0.00001 0.00000 -0.00315 -0.00600 -3.06874 Z14 2.07311 0.00002 0.00000 0.00009 0.00027 2.07338 X15 2.91680 -0.00001 0.00000 0.00591 0.00374 2.92054 Y15 -1.67734 -0.00003 0.00000 0.00440 0.00231 -1.67503 Z15 -2.31325 -0.00002 0.00000 0.00516 0.00639 -2.30686 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011372 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-7.519629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7Br1|PCUSER|18-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzyl bromide||0,1|C,-1.5916287 96,0.3305307889,-0.7604230238|C,-0.1900980384,0.3218640948,-0.75978209 5|C,0.4966112612,1.5437126124,-0.7613327099|C,-0.2028364749,2.74936961 77,-0.7686487032|C,-1.5994633497,2.7478430236,-0.7719738079|C,-2.29255 81993,1.5353858435,-0.7677089764|H,1.5840346752,1.5462640488,-0.753551 8599|H,0.3413914381,3.6898512805,-0.7729744507|H,-2.1452906193,3.68740 22448,-0.7790528727|H,-3.3791348995,1.5284508431,-0.7712355448|H,-2.13 25404705,-0.6128163373,-0.7520392729|C,0.5597816049,-0.9689300692,-0.7 643844081|H,-0.0009492948,-1.7847399747,-1.2179316474|Br,0.9460039078, -1.6207273042,1.0970407533|H,1.5435043513,-0.8876119291,-1.2241183711| |Version=x86-Win32-G03RevB.04|State=1-A|HF=-2842.6701229|RMSD=6.059e-0 09|RMSF=1.490e-005|Dipole=-0.2852517,0.486257,-0.74667|DipoleDeriv=-0. 0156529,0.0203322,0.0237791,0.1176531,0.0424047,0.0322223,-0.0144269,- 0.0030618,-0.1011335,-0.0530895,-0.0002448,-0.0072214,-0.0002228,-0.05 2962,0.0116165,0.0408285,-0.0709282,-0.0999016,0.0872606,0.0585259,-0. 0397398,-0.0384508,-0.0609582,-0.0047616,0.0101316,0.0105757,-0.100802 8,-0.0573559,0.129315,-0.0207777,0.111422,0.1010841,-0.0041127,0.00268 05,-0.0050285,-0.0905258,-0.0001875,-0.059789,-0.0112975,-0.0597126,0. 0679406,0.0193566,-0.0018537,0.0031594,-0.1028062,0.1657747,-0.0158235 ,0.0136647,0.0021382,-0.1220885,0.0160622,0.0030002,-0.0049105,-0.0903 909,-0.0977923,0.0038403,0.0049015,0.0220395,0.0678303,-0.0067183,-0.0 012523,0.0003162,0.0975496,0.0176776,-0.0773758,0.0012262,-0.0647931,- 0.081177,0.0092487,0.0025514,0.0000637,0.1113914,0.016357,0.0788149,-0 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BARNUM Job cpu time: 0 days 2 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 04:12:19 2010.